Consensus flow list

Identity

Type
NeutralMolecule
CAS
500-28-7
EC
207-902-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
67 across every transformer

Structure

Structure diagram for Chlorthion

What it is used for

3

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
agrochemical CHEBI:33286 An agrochemical is a substance that is used in agriculture or horticulture. ChEBI
insecticide CHEBI:24852 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. ChEBI
pesticide CHEBI:25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. ChEBI

Alternative labels

24

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string NZNRRXXETLSZRO-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-6-3-4-8(10(11)12)7(9)5-6/h3-5H,1-2H3
IUPAC name chemrof:IUPAC_name 3-chloro-4-nitrophenyl dimethyl phosphorothioate
Molecular formula chemrof:molecular_formula C8H9ClNO5PS
Molecular mass chemrof:molecular_mass 297.656
Monoisotopic mass chemrof:monoisotopic_mass 296.962758, 296.96276
SMILES string chemrof:smiles_string COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(Cl)c1

Known URLs

21

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=500-28-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:167184 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.007.184 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.9944.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9041784 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8927 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL160606 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3NTK55T19G enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J152.065B enrich_references.pubchem_identifier_url
ppdb ppdb:1476 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10372 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/13259731 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/13275138 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14353786 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14438894 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14461142 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22320100 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/664939 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/696045 enrich_references.chebi_xrefs
reaxys reaxys:2292513 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27257781 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
406e3cc7-28af-4245-8fc1-b56c0474b390 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
c33d63e9-e286-4372-b8e1-603c8267f183 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
72d7a495-5cde-4df6-9028-848c26a0428d Environmental → Air → Indoor EF 3.1 kg 2
45cfe861-de6a-442f-938b-bddb9b21fdd8 Environmental → Air → Long-term EF 3.1 kg 0
6ef5194a-22d5-44f9-97f6-8ddb0a9297de Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
6fbf706e-294f-4a2d-abd9-4ae2a2e7c392 Environmental → Air → Unknown EF 3.1 kg 2
9962be6c-9162-4969-bf4a-aa3e072914b2 Environmental → Ground → Agricultural EF 3.1 kg 2
9e90cc16-abb8-43b3-a772-dcd57dacd11c Environmental → Ground → Non-agricultural EF 3.1 kg 2
4586447f37df8e98a578b94715d2cfa724b2d88b Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
117a1d4e-a4b8-4dc0-9847-cd7ef5a26feb Environmental → Ground → Unknown EF 3.1 kg 2
9ab91bda-1811-4add-9d58-f6361c0b3ef4 Environmental → Water → Long-term EF 3.1 kg 0
b194e5f6-250d-4ec0-8903-e4b24be54f2f Environmental → Water → Ocean EF 3.1 kg 2
b3faafe3-c58c-458d-b95b-8567a8d27fe5 Environmental → Water → Surface water EF 3.1 kg 2
48deb2ef-ebc2-4cd7-a8db-588be692c518 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (67 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-8e64ab97306cf79a",
  "prefLabel": [
    {
      "@value": "Chlorthion",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:500-28-7",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "3-chloro-4-nitrophenyl dimethyl phosphorothioate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_167184"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "BAY 22/190",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_167184"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Bayer 22/190",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_167184"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "chloorthion",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_167184"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "chlorothion",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_167184"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "chlorthion methyl",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_167184"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "chlortion",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_167184"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "compound 22/190",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_167184"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "methyl chlorothion",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_167184"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Methylchlorothion",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:500-28-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=500-28-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "O,O-dimethyl O-(3-chloro-4-nitrophenyl) phosphorothioate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_167184"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "O,O-dimethyl O-(3-chloro-4-nitrophenyl) thionophosphate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_167184"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "O,O-dimethyl O-(3-chloro-4-nitrophenyl) thiophosphate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_167184"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "O,O-Dimethyl O-(3-chloro-4-nitrophenyl)thionophosphate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:500-28-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=500-28-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "O,O-Dimethyl O-3-chloro-4-nitrophenyl phosphorothioate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:500-28-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=500-28-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "O,O-dimethyl p-nitro-m-chlorophenyl thiophosphate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_167184"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "O,O-dimethyl-O-(3-chlor-4-nitrophenyl)-monothiophosphat",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_167184"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "O-(3-chloro-4-nitrophenyl) O,O-dimethyl phosphorothioate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_167184"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "O-(3-chloro-4-nitrophenyl) O,O-dimethyl Thiophosphate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "O-(3-cloro-4-nitro-fenil)-O,O-dimetil-monotiofosfato",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_167184"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "p-nitro-m-chlorophenyl dimethyl thionophosphate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_167184"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "phosphorothioic acid O-(3-chloro-4-nitrophenyl) O,O-dimethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_167184"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Phosphorothioic acid, O-(3-chloro-4-nitrophenyl) O,O-di-Me ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:500-28-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=500-28-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phosphorothioic acid, O-(3-chloro-4-nitrophenyl) O,O-dimethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:500-28-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=500-28-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H9ClNO5PS"
      ],
      "attested_by": {
        "C8H9ClNO5PS": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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        },
        {
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          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(Cl)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(Cl)c1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3-chloro-4-nitrophenyl dimethyl phosphorothioate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(Cl)c1"
          ]
        }
      ],
      "attested_by": {
        "COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(Cl)c1": [
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-6-3-4-8(10(11)12)7(9)5-6/h3-5H,1-2H3"
      ],
      "provenance": [
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          "prov:wasGeneratedBy": "opsin_iupac",
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          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(Cl)c1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-6-3-4-8(10(11)12)7(9)5-6/h3-5H,1-2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "NZNRRXXETLSZRO-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "NZNRRXXETLSZRO-UHFFFAOYSA-N": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
        },
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
        297.656
      ],
      "attested_by": {
        "297.656": [
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        ]
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