2,3-Dibromo-1-propanol

1,2-Dibromopropan-3-ol
1-Propanol, 2,3-dibromo-
2,3-dibromopropan-1-ol
2,3-Dibromopropanol
2,3-Dibromopropyl alcohol
DBP (flame retardant)

Property	Value
Elemental charge chemrof:elemental_charge	0
InChI2D key string chemrof:inchi2d_key_string	QWVCIORZLNBIIC-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C3H6Br2O/c4-1-3(5)2-6/h3,6H,1-2H2
IUPAC name chemrof:IUPAC_name	2,3-Dibromo-1-propanol
Molecular formula chemrof:molecular_formula	C3H6Br2O
Molecular mass chemrof:molecular_mass	217.888
Monoisotopic mass chemrof:monoisotopic_mass	215.878539, 215.87854
SMILES string chemrof:smiles_string	OCC(Br)CBr

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=96-13-9	enrich_references.chebi_xrefs
ChEBI	https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19310	enrich_references.chebi_id_link
KEGG	https://www.genome.jp/entry/C19224	enrich_references.chebi_xrefs
umbbd.compound	umbbd.compound:c0623	enrich_references.chebi_xrefs

Flow	Context	Source	Unit	CFs
dc043660-ea22-4c2a-9583-f8d4bc3ac5e3	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
a10cb870-8e26-47b5-919c-2212b54fb5fb	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
5beb9ea6-cd01-45ca-8c21-bed6146f000a	Environmental → Air → Indoor	EF 3.1	kg	2
cb0f6020-829e-4a56-bd47-5fdfec684752	Environmental → Air → Long-term	EF 3.1	kg	0
f1f32df8-a6c1-4a74-884e-8e53159cfdb9	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
df533050-e04f-4a61-8fea-283d87bbd0fc	Environmental → Air → Unknown	EF 3.1	kg	2
b42efaf9-a9f4-456d-be47-12624d593411	Environmental → Ground → Agricultural	EF 3.1	kg	2
fc64d192-3b7f-4a98-ae86-78ac8bf010dc	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
ad91599b-71ee-49bb-872b-8d8db75eca68	Environmental → Ground → Unknown	EF 3.1	kg	2
3f4fef04-92aa-47f3-8255-7cf73e703f01	Environmental → Water → Long-term	EF 3.1	kg	0
e9b44e98-9b41-4b24-b155-12995dc68913	Environmental → Water → Ocean	EF 3.1	kg	2
b4763476-dad9-437f-9ee4-8186fa77a28a	Environmental → Water → Surface water	EF 3.1	kg	2
b16d039d-40b7-4964-92e2-0733f04d3feb	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (58 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-adfb2052515071a9",
  "prefLabel": [
    {
      "@value": "2,3-Dibromo-1-propanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:96-13-9",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,2-Dibromopropan-3-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:96-13-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=96-13-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Propanol, 2,3-dibromo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:96-13-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=96-13-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,3-dibromopropan-1-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "2,3-Dibromopropanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_19310"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2,3-Dibromopropyl alcohol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:96-13-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=96-13-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "DBP (flame retardant)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:96-13-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=96-13-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C3H6Br2O"
      ],
      "attested_by": {
        "C3H6Br2O": [
          "enrich_references.chebi_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "http://purl.obolibrary.org/obo/CHEBI_19310"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "OCC(Br)CBr"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "OCC(Br)CBr"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "2,3-Dibromo-1-propanol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "OCC(Br)CBr"
          ]
        }
      ],
      "attested_by": {
        "OCC(Br)CBr": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C3H6Br2O/c4-1-3(5)2-6/h3,6H,1-2H2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "2,3-Dibromo-1-propanol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "OCC(Br)CBr"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C3H6Br2O/c4-1-3(5)2-6/h3,6H,1-2H2": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "QWVCIORZLNBIIC-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "QWVCIORZLNBIIC-UHFFFAOYSA-N": [
          "enrich_references.chebi_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "http://purl.obolibrary.org/obo/CHEBI_19310"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "OCC(Br)CBr"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
        217.888
      ],
      "attested_by": {
        "217.888": [
          "enrich_references.chebi_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "http://purl.obolibrary.org/obo/CHEBI_19310"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "OCC(Br)CBr"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "@value": [
        215.878539,
        215.87854
      ],
      "attested_by": {
        "215.87854": [
          "enrich_references.chebi_semantic"
        ],
        "215.878539": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "rdfs:label": "Monoisotopic mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "http://purl.obolibrary.org/obo/CHEBI_19310"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "OCC(Br)CBr"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "OCC(Br)CBr"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/elemental_charge": {
      "@id": "https://w3id.org/chemrof/elemental_charge",
      "@value": [
        0
      ],
      "attested_by": {
        "0": [
          "enrich_references.chebi_semantic"
        ]
      },
      "rdfs:label": "Elemental charge",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_19310"
        ],
        "prov:wasDerivedFrom": "chebi.basic_property_values.charge"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2,3-Dibromo-1-propanol"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "2,3-Dibromo-1-propanol"
        ]
      },
      "attested_by": {
        "2,3-Dibromo-1-propanol": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=96-13-9",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_19310"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19310",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_id_link",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_19310"
        ],
        "prov:wasDerivedFrom": "chebi.id"
      }
    },
    {
      "@id": "https://www.genome.jp/entry/C19224",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_19310"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "umbbd.compound:c0623",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_19310"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "3f4fef04-92aa-47f3-8255-7cf73e703f01",
    "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": [
        "96-13-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=96-13-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=96-13-9"
        }
      ],
      "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": [
        "202-480-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=202-480-9"
      ],
      "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

2,3-Dibromo-1-propanol

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard