3-chloropropionic Acid

3-Chloropropanoic acid
Propanoic acid, 3-chloro-
Propionic acid, 3-chloro-
Propionic acid, β-chloro-
β-Chloropropionic acid
β-Monochloropropionic acid

Property	Value
InChI2D key string chemrof:inchi2d_key_string	QEYMMOKECZBKAC-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
IUPAC name chemrof:IUPAC_name	3-chloropropionic Acid
Molecular formula chemrof:molecular_formula	C3H5ClO2
Molecular mass chemrof:molecular_mass	108.524
Monoisotopic mass chemrof:monoisotopic_mass	107.997807
SMILES string chemrof:smiles_string	O=C(O)CCCl

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=107-94-8	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.003.214	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID5021546	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=174	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=2183	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1990700	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/R5J180FN9Z	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.069J	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/7899	enrich_references.pubchem_compound
PubChem	https://pubchem.ncbi.nlm.nih.gov/erg/#3261	enrich_references.pubchem_identifier_url
Wikidata	https://www.wikidata.org/wiki/Q223070	enrich_references.pubchem_identifier_url
Wikipedia	https://en.wikipedia.org/wiki/3-Chloropropanoic_acid	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
5b0b4db6-386d-464d-a377-f7814a42e0e0	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
fd504d6a-2f3b-4f51-ae14-9fb9959f7721	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
7f7df3f7-fd1c-4407-8b4c-0e0e1d97623c	Environmental → Air → Indoor	EF 3.1	kg	2
4b6d419a-a6aa-473d-8473-0a70700d13ec	Environmental → Air → Long-term	EF 3.1	kg	0
ee3acefc-e4b3-4483-8fdd-b2b7c303f220	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
e457bc48-a2b1-4305-a698-d6f6202a3309	Environmental → Air → Unknown	EF 3.1	kg	2
6b77ae81-ff72-4feb-a2b0-8306f601bc40	Environmental → Ground → Agricultural	EF 3.1	kg	2
1f6a9b9a-5ce8-424c-be3e-c1f5ed5e0c09	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
d5d59d48-4ee2-4a87-b4ec-6fa0305e0cb3	Environmental → Ground → Unknown	EF 3.1	kg	2
96c0ac62-93be-44ec-8f37-55df80a89aa0	Environmental → Water → Long-term	EF 3.1	kg	0
bca31d9c-9484-4306-9b75-a9d3763dba69	Environmental → Water → Ocean	EF 3.1	kg	2
383d7e0a-e3c8-4d0e-9969-3d16d0f956af	Environmental → Water → Surface water	EF 3.1	kg	2
98f269a8-4e52-47bb-9143-0f3ff26a819d	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-72e53f5deafc5a00",
  "prefLabel": [
    {
      "@value": "3-chloropropionic Acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "3-Chloropropanoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:107-94-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=107-94-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propanoic acid, 3-chloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:107-94-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=107-94-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propionic acid, 3-chloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:107-94-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=107-94-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propionic acid, β-chloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:107-94-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=107-94-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "β-Chloropropionic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:107-94-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=107-94-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "β-Monochloropropionic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:107-94-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=107-94-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C3H5ClO2"
      ],
      "attested_by": {
        "C3H5ClO2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:7899"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "O=C(O)CCCl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "QEYMMOKECZBKAC-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "QEYMMOKECZBKAC-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:7899"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "O=C(O)CCCl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=C(O)CCCl"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "3-chloropropionic Acid"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "O=C(O)CCCl"
          ]
        }
      ],
      "attested_by": {
        "O=C(O)CCCl": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "3-chloropropionic Acid"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "O=C(O)CCCl"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "3-chloropropionic Acid"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "3-chloropropionic Acid"
        ]
      },
      "attested_by": {
        "3-chloropropionic Acid": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        108.524
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C(CCl)C(=O)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "O=C(O)CCCl"
          ]
        }
      ],
      "attested_by": {
        "108.524": [
          "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": [
        107.997807
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C(CCl)C(=O)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "O=C(O)CCCl"
          ]
        }
      ],
      "attested_by": {
        "107.997807": [
          "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=J4.069J",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7899;CAS:107-94-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[107-94-8]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.003.214",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7899;CAS:107-94-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[107-94-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=107-94-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "107-94-8"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID5021546",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7899;CAS:107-94-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[107-94-8]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=174",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7899;CAS:107-94-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[107-94-8]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=2183",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7899;CAS:107-94-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[107-94-8]"
      }
    },
    {
      "@id": "https://en.wikipedia.org/wiki/3-Chloropropanoic_acid",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7899;CAS:107-94-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[107-94-8]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/R5J180FN9Z",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7899;CAS:107-94-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[107-94-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/7899",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7899;CAS:107-94-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[107-94-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/erg/#3261",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7899;CAS:107-94-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[107-94-8]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1990700",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7899;CAS:107-94-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[107-94-8]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q223070",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7899;CAS:107-94-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[107-94-8]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1f6a9b9a-5ce8-424c-be3e-c1f5ed5e0c09",
    "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": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "107-94-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=107-94-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=107-94-8"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "203-534-4"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=203-534-4"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "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

3-chloropropionic Acid

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard