Consensus flow list

Identity

Type
Neutral molecule
CAS
513-85-9
EC
208-173-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Butane-2,3-diol

Alternative labels

8

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string OWBTYPJTUOEWEK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3
IUPAC name chemrof:IUPAC_name Butane-2,3-diol
Molecular formula chemrof:molecular_formula C4H10O2
Molecular mass chemrof:molecular_mass 90.122
Monoisotopic mass chemrof:monoisotopic_mass 90.06808
SMILES string chemrof:smiles_string CC(O)C(C)O

Known URLs

15

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=34439-75-3 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=513-85-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62064 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.007.431 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8041321 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=249246 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2312529 enrich_references.pubchem_identifier_url
glycosmos.org https://glycosmos.org/glycans/show/G30201QD enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0003156 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J6.283I enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=111524 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/262 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q209157 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q72513785 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/2,3-Butanediol enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
95330bc7-1678-4fc6-911d-e9d0859f7a69 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
c36fe1c8-51ce-41f3-b855-546690dac78e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
38cf056c-8d5a-4049-ac34-939ac01def2e Environmental → Air → Indoor EF 3.1 kg 2
3d24ba37-c5e8-410a-b523-d97c20482f5a Environmental → Air → Long-term EF 3.1 kg 0
679b6578-982e-420d-9a76-612abedd38c6 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
02fd11c6-31b3-4ede-953b-00c936eb4155 Environmental → Air → Unknown EF 3.1 kg 2
6bb0dd14-cd12-4b2f-a85a-35ef7080df4f Environmental → Ground → Agricultural EF 3.1 kg 2
0467db0e-6230-4431-b5cc-cf25194a2487 Environmental → Ground → Non-agricultural EF 3.1 kg 2
29ecea43-56b2-4499-ad1f-29587c8b34ba Environmental → Ground → Unknown EF 3.1 kg 2
91bedf69-9c36-41d8-aa0b-3cc87045f809 Environmental → Water → Long-term EF 3.1 kg 0
1aff47df-dd1d-4821-8cf0-1d32f7e67945 Environmental → Water → Ocean EF 3.1 kg 2
50b1a53a-95ca-4ebb-a257-b15f96e21684 Environmental → Water → Surface water EF 3.1 kg 2
04bc55d1-231a-4577-b895-71816e5760c0 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-23a92457b5de79de",
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        "prov:wasDerivedFrom": "legacy name field"
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  ],
  "altLabel": [
    {
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      "@lang": "en",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
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      "@lang": "en",
      "provenance": {
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    {
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    },
    {
      "@value": "Dimethylethylene glycol",
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    },
    {
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    "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": [
        "513-85-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=513-85-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=513-85-9"
        }
      ],
      "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": [
        "208-173-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=208-173-6"
      ],
      "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,
  "http://www.w3.org/2004/02/skos/core#definition": [
    {
      "@value": "A butanediol in which hydroxylation is at C-2 and C-3.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_62064"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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