Pentachlorophenyl Laurate

Dodecanoic acid, 2,3,4,5,6-pentachlorophenyl ester
Dodecanoic acid, pentachlorophenyl ester
Lauric acid, pentachlorophenyl ester
Lauroyl pentachlorophenate
Mystox
Mystox LPL
Mystox LSD
Mystox LSL
Pentachlorophenol laurate
Phenol, pentachloro-, laurate

Property	Value
InChI2D key string chemrof:inchi2d_key_string	MKNJWAXSYGAMGJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C18H23Cl5O2/c1-2-3-4-5-6-7-8-9-10-11-12(24)25-18-16(22)14(20)13(19)15(21)17(18)23/h2-11H2,1H3
IUPAC name chemrof:IUPAC_name	Pentachlorophenyl Laurate
Molecular formula chemrof:molecular_formula	C18H23Cl5O2
Molecular mass chemrof:molecular_mass	448.645
Monoisotopic mass chemrof:monoisotopic_mass	446.014068
SMILES string chemrof:smiles_string	CCCCCCCCCCCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

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=3772-94-9	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.021.110	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID9058078	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=77542	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/W6129G97EO	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J60.229I	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/62524	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q27292368	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
d7522b44-059b-4d83-8f14-46b65df77699	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
6953e675-6d8c-4853-ba9e-b2862a3f9dd4	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
aaa10e93-cd55-410f-a2a3-fffb4ccb256c	Environmental → Air → Indoor	EF 3.1	kg	2
512702d2-dbf5-4ce5-9ce5-03cc5ff74331	Environmental → Air → Long-term	EF 3.1	kg	0
f563141d-bae6-4f95-b64b-a93693ae5870	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
aca2bd65-9112-4ba5-8624-22c580959f2e	Environmental → Air → Unknown	EF 3.1	kg	2
f347ab77-73bc-4ac3-aafd-d5eab4318eb4	Environmental → Ground → Agricultural	EF 3.1	kg	2
d70dfdf5-6436-40d1-89c5-dfdd299f548e	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
6d5bd954-b04b-43bf-8e48-29f153bb76c6	Environmental → Ground → Unknown	EF 3.1	kg	2
6f92348c-cebd-4ff4-a08c-85d205ce3466	Environmental → Water → Long-term	EF 3.1	kg	0
56048d4c-b2c1-466d-873d-6eb8a0c1d18e	Environmental → Water → Ocean	EF 3.1	kg	2
8e788e6e-ee90-4f4f-b24e-3655b6c8cba7	Environmental → Water → Surface water	EF 3.1	kg	2
890800ad-0bcc-447f-8607-b734a5e1b0a3	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (56 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-ea0c7ca6c6d1a529",
  "prefLabel": [
    {
      "@value": "Pentachlorophenyl Laurate",
      "@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": "Dodecanoic acid, 2,3,4,5,6-pentachlorophenyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3772-94-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3772-94-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dodecanoic acid, pentachlorophenyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3772-94-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3772-94-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lauric acid, pentachlorophenyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3772-94-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3772-94-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lauroyl pentachlorophenate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3772-94-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3772-94-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Mystox",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3772-94-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3772-94-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Mystox LPL",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3772-94-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3772-94-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Mystox LSD",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3772-94-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3772-94-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Mystox LSL",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3772-94-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3772-94-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pentachlorophenol laurate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3772-94-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3772-94-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phenol, pentachloro-, laurate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3772-94-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3772-94-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C18H23Cl5O2"
      ],
      "attested_by": {
        "C18H23Cl5O2": [
          "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:62524"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "MKNJWAXSYGAMGJ-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "MKNJWAXSYGAMGJ-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:62524"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCCCCCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Pentachlorophenyl Laurate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"
          ]
        }
      ],
      "attested_by": {
        "CCCCCCCCCCCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C18H23Cl5O2/c1-2-3-4-5-6-7-8-9-10-11-12(24)25-18-16(22)14(20)13(19)15(21)17(18)23/h2-11H2,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Pentachlorophenyl Laurate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C18H23Cl5O2/c1-2-3-4-5-6-7-8-9-10-11-12(24)25-18-16(22)14(20)13(19)15(21)17(18)23/h2-11H2,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Pentachlorophenyl Laurate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Pentachlorophenyl Laurate"
        ]
      },
      "attested_by": {
        "Pentachlorophenyl Laurate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        448.645
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCC(=O)OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"
          ]
        }
      ],
      "attested_by": {
        "448.645": [
          "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": [
        446.014068
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCC(=O)OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"
          ]
        }
      ],
      "attested_by": {
        "446.014068": [
          "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=J60.229I",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62524;CAS:3772-94-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3772-94-9]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.021.110",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62524;CAS:3772-94-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3772-94-9]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=3772-94-9",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "3772-94-9"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID9058078",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62524;CAS:3772-94-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3772-94-9]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=77542",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62524;CAS:3772-94-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3772-94-9]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/W6129G97EO",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62524;CAS:3772-94-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3772-94-9]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/62524",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62524;CAS:3772-94-9"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[3772-94-9]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27292368",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62524;CAS:3772-94-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3772-94-9]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "512702d2-dbf5-4ce5-9ce5-03cc5ff74331",
    "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": [
        "3772-94-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=3772-94-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=3772-94-9"
        }
      ],
      "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": [
        "223-220-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=223-220-0"
      ],
      "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

Pentachlorophenyl Laurate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard