Brightway Flows 1.0
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Veratrole

fo-2d802187a52a59df

Identity

Type
Neutral molecule
CAS
91-16-7
EC
202-045-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Veratrole

Alternative labels

13

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ABDKAPXRBAPSQN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
IUPAC name chemrof:IUPAC_name Veratrole
Molecular formula chemrof:molecular_formula C8H10O2
Molecular mass chemrof:molecular_mass 138.166
Monoisotopic mass chemrof:monoisotopic_mass 138.06808
SMILES string chemrof:smiles_string COc1ccccc1OC

Known URLs

24

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=91-16-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59114 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.860 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7047065 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=16934 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1668603 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/12-dimethoxybenzene enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/61WJZ2Q41I enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0032139 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.334F enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=45287 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/3L2K3D3YAR1P enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7043 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/15396734 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18124168 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22937972 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23547102 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25514662 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/3406126 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/3742608 enrich_references.chebi_xrefs
reaxys reaxys:1364621 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q131994 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/1,2-Dimethoxybenzene enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Veratrole enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
0bdaf65f-961f-4321-9662-4a9f8255afc8 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
061641c7-572d-4431-b5e2-9b110f234054 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
67a53753-4ba2-4a7d-b0bd-1e78cda947c6 Environmental → Air → Indoor EF 3.1 kg 2
8d91fdd0-72d9-41c3-9db3-4e1f8f0436be Environmental → Air → Long-term EF 3.1 kg 0
e7a3e2e7-6bca-4209-bdff-03817af6ea44 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
94ba91a9-fb0f-4f90-aab2-35806bb778b0 Environmental → Air → Unknown EF 3.1 kg 2
b3a23030-7c91-421b-bad8-f4f410dddbe7 Environmental → Ground → Agricultural EF 3.1 kg 2
d10c3678-b228-4535-8651-579b10962b0a Environmental → Ground → Non-agricultural EF 3.1 kg 2
eb60cf0e-b015-420d-b09c-96dca0c9f77e Environmental → Ground → Unknown EF 3.1 kg 2
779234c1-1293-4c19-8fcc-b661d0ee093c Environmental → Water → Long-term EF 3.1 kg 0
3b08c431-b255-4072-b98f-b9ef231c1d67 Environmental → Water → Ocean EF 3.1 kg 2
f959ed85-89bc-4fae-81d9-eac38e6ef04b Environmental → Water → Surface water EF 3.1 kg 2
5e72074b-bd50-4f0b-b485-e47697589c13 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-2d802187a52a59df",
  "prefLabel": [
    {
      "@value": "Veratrole",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,2-dimethoxybenzene",
      "@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": "2-Dimethoxybenzol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_59114"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-Methoxyanisole",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_59114"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Benzene, 1,2-dimethoxy-",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzene, o-dimethoxy-",
      "@language": "en",
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      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=91-16-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Catechol dimethyl ether",
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      }
    },
    {
      "@value": "O,O-Dimethyl catechol",
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      }
    },
    {
      "@value": "O,O-Dimethylcatechol",
      "@language": "en",
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    },
    {
      "@value": "o-Dimethoxybenzene",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "o-Hydroquinone dimethyl ether",
      "@language": "en",
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      "provenance": {
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    },
    {
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        ],
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    },
    {
      "@value": "Pyrocatechol dimethyl ether",
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    },
    {
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    },
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
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