Methyl N-benzoyl-N-(3-chloro-4-fluorophenyl)-DL-alaninate

Alanine, N-benzoyl-N-(3-chloro-4-fluorophenyl)-, methyl ester
DL-Alanine, N-benzoyl-N-(3-chloro-4-fluorophenyl)-, methyl ester
DL-N-Benzoyl-N-(3-chloro-4-fluorophenyl)alanine methyl ester
Flamprop-methyl
Flufenprop-methyl
Mataven
Methyl 2-[benzoyl(3-chloro-4-fluorophenyl)amino]propionate
Super-Suffix

Property	Value
InChI2D key string chemrof:inchi2d_key_string	RBNIGDFIUWJJEV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3
IUPAC name chemrof:IUPAC_name	Methyl N-benzoyl-N-(3-chloro-4-fluorophenyl)-DL-alaninate, DL-N-Benzoyl-N-(3-chloro-4-fluorophenyl)alanine methyl ester
Molecular formula chemrof:molecular_formula	C17H15ClFNO3
Molecular mass chemrof:molecular_mass	335.762
Monoisotopic mass chemrof:monoisotopic_mass	335.072449
SMILES string chemrof:smiles_string	COC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource	URL	Recorded by
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=52756-25-9	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.052.851	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID8040353	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/06YU8B2B2W	enrich_references.pubchem_identifier_url
HMDB	https://hmdb.ca/metabolites/HMDB0252289	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J10.175C	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/40521	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q27236233	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
aa1e3a7d-7234-43f5-98ef-dbcb439874f0	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
67cd4369-4117-417e-a889-fce112bc5bac	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
b1bc07e6-0998-4fd8-bc7a-a26cb649f839	Environmental → Air → Indoor	EF 3.1	kg	2
8594cf62-22ff-4e30-888d-83b0a08c1276	Environmental → Air → Long-term	EF 3.1	kg	0
c931f058-397f-4800-949b-9f346c492f78	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
964c28cf-0fd4-4ab6-830a-a4d060b1b68e	Environmental → Air → Unknown	EF 3.1	kg	2
e7645708-3408-41e9-8b59-9ec7956fc449	Environmental → Ground → Agricultural	EF 3.1	kg	2
7f8cc1c9-75c3-4b8c-b918-2e5f9c4ee84a	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
03609b9bbdf6b2675fc5267d291b9646b08469c8	Environmental → Ground → Silvicultural	ecoinvent algorithm addition	kg	0
ba38d10c-e146-45ef-a6f8-938f87232992	Environmental → Ground → Unknown	EF 3.1	kg	2
19d0e7d9-62d1-4eb9-b450-1ce9a41be5ef	Environmental → Water → Long-term	EF 3.1	kg	0
cd8f5a67-03fd-4e6e-9aaa-891292963791	Environmental → Water → Ocean	EF 3.1	kg	2
5c22f2d5-a30f-4d3b-8ee8-ba3707b328d2	Environmental → Water → Surface water	EF 3.1	kg	2
011238be-169a-405d-9348-cec04ccfec52	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (65 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-f3bc62a7a3691f3a",
  "prefLabel": [
    {
      "@value": "Methyl N-benzoyl-N-(3-chloro-4-fluorophenyl)-DL-alaninate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Alanine, N-benzoyl-N-(3-chloro-4-fluorophenyl)-, methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:52756-25-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=52756-25-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "DL-Alanine, N-benzoyl-N-(3-chloro-4-fluorophenyl)-, methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:52756-25-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=52756-25-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "DL-N-Benzoyl-N-(3-chloro-4-fluorophenyl)alanine methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:52756-25-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=52756-25-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Flamprop-methyl",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:52756-25-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=52756-25-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Flufenprop-methyl",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:52756-25-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=52756-25-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Mataven",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:52756-25-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=52756-25-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methyl 2-[benzoyl(3-chloro-4-fluorophenyl)amino]propionate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:52756-25-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=52756-25-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Super-Suffix",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:52756-25-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=52756-25-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C17H15ClFNO3"
      ],
      "attested_by": {
        "C17H15ClFNO3": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:40521"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "RBNIGDFIUWJJEV-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "RBNIGDFIUWJJEV-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:40521"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Methyl N-benzoyl-N-(3-chloro-4-fluorophenyl)-DL-alaninate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1"
          ]
        },
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "DL-N-Benzoyl-N-(3-chloro-4-fluorophenyl)alanine methyl ester"
          ]
        }
      ],
      "attested_by": {
        "COC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Methyl N-benzoyl-N-(3-chloro-4-fluorophenyl)-DL-alaninate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1"
          ]
        },
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "DL-N-Benzoyl-N-(3-chloro-4-fluorophenyl)alanine methyl ester"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Methyl N-benzoyl-N-(3-chloro-4-fluorophenyl)-DL-alaninate",
        "DL-N-Benzoyl-N-(3-chloro-4-fluorophenyl)alanine methyl ester"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Methyl N-benzoyl-N-(3-chloro-4-fluorophenyl)-DL-alaninate",
          "DL-N-Benzoyl-N-(3-chloro-4-fluorophenyl)alanine methyl ester"
        ]
      },
      "attested_by": {
        "Methyl N-benzoyl-N-(3-chloro-4-fluorophenyl)-DL-alaninate": [
          "opsin_iupac"
        ],
        "DL-N-Benzoyl-N-(3-chloro-4-fluorophenyl)alanine methyl ester": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        335.762
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C(=O)OC)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1"
          ]
        }
      ],
      "attested_by": {
        "335.762": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        335.072449
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C(=O)OC)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1"
          ]
        }
      ],
      "attested_by": {
        "335.072449": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J10.175C",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:40521;CAS:52756-25-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[52756-25-9]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.052.851",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:40521;CAS:52756-25-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[52756-25-9]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=52756-25-9",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "52756-25-9"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID8040353",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:40521;CAS:52756-25-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[52756-25-9]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/06YU8B2B2W",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:40521;CAS:52756-25-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[52756-25-9]"
      }
    },
    {
      "@id": "https://hmdb.ca/metabolites/HMDB0252289",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:40521;CAS:52756-25-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[52756-25-9]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/40521",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:40521;CAS:52756-25-9"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[52756-25-9]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27236233",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:40521;CAS:52756-25-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[52756-25-9]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "011238be-169a-405d-9348-cec04ccfec52",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "52756-25-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=52756-25-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=52756-25-9"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "258-155-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=258-155-7"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Methyl N-benzoyl-N-(3-chloro-4-fluorophenyl)-DL-alaninate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard