2,2-dimethylpropan-1-ol, Tribromo Derivative

1-Propanol, 2,2-dimethyl-, tribromo deriv.
Tribromoneopentyl alcohol

Property	Value
InChI2D key string chemrof:inchi2d_key_string	HFRIZVDRQKQDRM-UHFFFAOYSA-N, QEJPOEGPNIVDMK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C5H9Br3O/c1-4(2,3-6)5(7,8)9/h9H,3H2,1-2H3
IUPAC name chemrof:IUPAC_name	Tribromoneopentyl alcohol
Molecular formula chemrof:molecular_formula	C5H9Br3O
SMILES string chemrof:smiles_string	CC(C)(CBr)C(O)(Br)Br

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=36483-57-5	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.151.139	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID9024641	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=20521	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1497987	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8HZ2FQ3KUC	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J111.581B	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/15206	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q72452018	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
83527b14-1f20-4f54-9e56-549d21c3c9a0	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
f4554f37-2255-4811-a938-401e58776b89	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
ca077e9a-384a-45cb-a47f-cb6009787cc0	Environmental → Air → Indoor	EF 3.1	kg	2
fe28dd94-01ad-4e62-9aaf-d6cdc6dec32b	Environmental → Air → Long-term	EF 3.1	kg	0
c7746c14-cf27-4d19-ad13-fe6e9bc9a2bf	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
39ab3924-6f88-4746-8cc7-61c429c4fe45	Environmental → Air → Unknown	EF 3.1	kg	2
ea8a3ffb-bb99-4bb5-87e7-2705a17a1461	Environmental → Ground → Agricultural	EF 3.1	kg	2
f484df1a-53c2-4e3d-babb-1a2422a9fe2d	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
c0648e5d-7723-4543-bd1a-21b51ad2e176	Environmental → Ground → Unknown	EF 3.1	kg	2
1b56cda1-07c0-4292-a1b5-4e1dd049aab9	Environmental → Water → Long-term	EF 3.1	kg	0
7e7c2ccc-7018-4858-b814-29d91e688f93	Environmental → Water → Ocean	EF 3.1	kg	2
b4a16434-b171-4d6e-9eda-713b76e2502b	Environmental → Water → Surface water	EF 3.1	kg	2
1ea8eb52-5d70-446f-9112-7ee2faa2988b	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-49afdaaa45bad978",
  "prefLabel": [
    {
      "@value": "2,2-dimethylpropan-1-ol, Tribromo Derivative",
      "@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": "1-Propanol, 2,2-dimethyl-, tribromo deriv.",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:36483-57-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=36483-57-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tribromoneopentyl alcohol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:36483-57-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=36483-57-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C5H9Br3O"
      ],
      "attested_by": {
        "C5H9Br3O": [
          "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:15206"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(CBr)C(O)(Br)Br"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "HFRIZVDRQKQDRM-UHFFFAOYSA-N",
        "QEJPOEGPNIVDMK-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "QEJPOEGPNIVDMK-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic"
        ],
        "HFRIZVDRQKQDRM-UHFFFAOYSA-N": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:15206"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(CBr)C(O)(Br)Br"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)(CBr)C(O)(Br)Br"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Tribromoneopentyl alcohol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(CBr)C(O)(Br)Br"
          ]
        }
      ],
      "attested_by": {
        "CC(C)(CBr)C(O)(Br)Br": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C5H9Br3O/c1-4(2,3-6)5(7,8)9/h9H,3H2,1-2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Tribromoneopentyl alcohol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(CBr)C(O)(Br)Br"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C5H9Br3O/c1-4(2,3-6)5(7,8)9/h9H,3H2,1-2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Tribromoneopentyl alcohol"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Tribromoneopentyl alcohol"
        ]
      },
      "attested_by": {
        "Tribromoneopentyl alcohol": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J111.581B",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:15206;CAS:36483-57-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[36483-57-5]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.151.139",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:15206;CAS:36483-57-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[36483-57-5]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=36483-57-5",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:15206;CAS:36483-57-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[36483-57-5]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID9024641",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:15206;CAS:36483-57-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[36483-57-5]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=20521",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:15206;CAS:36483-57-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[36483-57-5]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8HZ2FQ3KUC",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:15206;CAS:36483-57-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[36483-57-5]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/15206",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:15206;CAS:36483-57-5"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[36483-57-5]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1497987",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:15206;CAS:36483-57-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[36483-57-5]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q72452018",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:15206;CAS:36483-57-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[36483-57-5]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1b56cda1-07c0-4292-a1b5-4e1dd049aab9",
    "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": [
        "36483-57-5"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=36483-57-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=36483-57-5"
        }
      ],
      "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": [
        "253-057-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=253-057-0"
      ],
      "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

2,2-dimethylpropan-1-ol, Tribromo Derivative

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard