Methyl 3-amino-5,6-dichloropyrazine-2-carboxylate

2-Pyrazinecarboxylic acid, 3-amino-5,6-dichloro-, methyl ester
3-Amino-5,6-dichloropyrazine-2-carboxylic acid methyl ester
Pyrazinecarboxylic acid, 3-amino-5,6-dichloro-, methyl ester

Property	Value
InChI2D key string chemrof:inchi2d_key_string	USYMCUGEGUFUBI-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C6H5Cl2N3O2/c1-13-6(12)2-5(9)11-4(8)3(7)10-2/h1H3,(H2,9,11)
IUPAC name chemrof:IUPAC_name	Methyl 3-amino-5,6-dichloropyrazine-2-carboxylate
Molecular formula chemrof:molecular_formula	C6H5Cl2N3O2
Molecular mass chemrof:molecular_mass	222.031
Monoisotopic mass chemrof:monoisotopic_mass	220.975882
SMILES string chemrof:smiles_string	COC(=O)c1nc(Cl)c(Cl)nc1N

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=1458-18-0	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.014.498	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID8057645	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3184300	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3M7GFD6DF2	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J298.644B	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/73828	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q69757027	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
3e1c47a6-060b-4807-bda3-efd1dbbf32b9	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
675f7258-6358-4a57-8e76-265f48c31364	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
c897a15c-ddcc-42f7-97fd-3a2cc8db032a	Environmental → Air → Indoor	EF 3.1	kg	2
19b1a361-1fe7-451c-9948-49c2b943eb7a	Environmental → Air → Long-term	EF 3.1	kg	0
6af1d7da-ae93-4507-93e8-f7567f756f31	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
09233187-3030-482a-853d-9925ced21571	Environmental → Air → Unknown	EF 3.1	kg	2
0263df61-5337-4f72-a3d5-a18b3268796d	Environmental → Ground → Agricultural	EF 3.1	kg	2
d75721dc-4bbe-4c8b-9f5f-43678d141713	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
b885d7bb-3bce-41d3-85b9-1f676c406dbe	Environmental → Ground → Unknown	EF 3.1	kg	2
7712ec1d-4817-4cb1-bf30-388dc0f46a9a	Environmental → Water → Long-term	EF 3.1	kg	0
57f98cf9-10c6-4f98-b2a0-f74dce648365	Environmental → Water → Ocean	EF 3.1	kg	2
9fde5759-6852-40fd-8fa1-e313150df6b2	Environmental → Water → Surface water	EF 3.1	kg	2
9a462547-4d53-44ee-8891-b3b25c452989	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-0d694c5183ef8324",
  "prefLabel": [
    {
      "@value": "Methyl 3-amino-5,6-dichloropyrazine-2-carboxylate",
      "@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": "2-Pyrazinecarboxylic acid, 3-amino-5,6-dichloro-, methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1458-18-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1458-18-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Amino-5,6-dichloropyrazine-2-carboxylic acid methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1458-18-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1458-18-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pyrazinecarboxylic acid, 3-amino-5,6-dichloro-, methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1458-18-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1458-18-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C6H5Cl2N3O2"
      ],
      "attested_by": {
        "C6H5Cl2N3O2": [
          "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:73828"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1nc(Cl)c(Cl)nc1N"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "USYMCUGEGUFUBI-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "USYMCUGEGUFUBI-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:73828"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1nc(Cl)c(Cl)nc1N"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COC(=O)c1nc(Cl)c(Cl)nc1N"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Methyl 3-amino-5,6-dichloropyrazine-2-carboxylate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1nc(Cl)c(Cl)nc1N"
          ]
        }
      ],
      "attested_by": {
        "COC(=O)c1nc(Cl)c(Cl)nc1N": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C6H5Cl2N3O2/c1-13-6(12)2-5(9)11-4(8)3(7)10-2/h1H3,(H2,9,11)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Methyl 3-amino-5,6-dichloropyrazine-2-carboxylate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1nc(Cl)c(Cl)nc1N"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C6H5Cl2N3O2/c1-13-6(12)2-5(9)11-4(8)3(7)10-2/h1H3,(H2,9,11)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Methyl 3-amino-5,6-dichloropyrazine-2-carboxylate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Methyl 3-amino-5,6-dichloropyrazine-2-carboxylate"
        ]
      },
      "attested_by": {
        "Methyl 3-amino-5,6-dichloropyrazine-2-carboxylate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        222.031
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C1=C(N=C(C(=N1)Cl)Cl)N"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1nc(Cl)c(Cl)nc1N"
          ]
        }
      ],
      "attested_by": {
        "222.031": [
          "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": [
        220.975882
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C1=C(N=C(C(=N1)Cl)Cl)N"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1nc(Cl)c(Cl)nc1N"
          ]
        }
      ],
      "attested_by": {
        "220.975882": [
          "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=J298.644B",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:73828;CAS:1458-18-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1458-18-0]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.014.498",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:73828;CAS:1458-18-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1458-18-0]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=1458-18-0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:73828;CAS:1458-18-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1458-18-0]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID8057645",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:73828;CAS:1458-18-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1458-18-0]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3M7GFD6DF2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:73828;CAS:1458-18-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1458-18-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/73828",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:73828;CAS:1458-18-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[1458-18-0]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3184300",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:73828;CAS:1458-18-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1458-18-0]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q69757027",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:73828;CAS:1458-18-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1458-18-0]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0263df61-5337-4f72-a3d5-a18b3268796d",
    "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": [
        "1458-18-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=1458-18-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=1458-18-0"
        }
      ],
      "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": [
        "215-947-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=215-947-7"
      ],
      "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 3-amino-5,6-dichloropyrazine-2-carboxylate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard