Consensus flow list

Exo-bicyclo[2.2.1]heptan-2-ol

fo-003da2b5ff7734d0

Identity

Type
Neutral molecule
CAS
497-37-0
EC
207-845-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Exo-bicyclo[2.2.1]heptan-2-ol

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

16

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ZQTYQMYDIHMKQB-LYFYHCNISA-N, ZQTYQMYDIHMKQB-QYNIQEEDSA-N, ZQTYQMYDIHMKQB-RRKCRQDMSA-N, ZQTYQMYDIHMKQB-VQVTYTSYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H12O/c8-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2/t5-,6+,7+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string O[C@@H]1C[C@H]2CC[C@@H]1C2
IUPAC name chemrof:IUPAC_name rel-(1R,2R,4S)-Bicyclo[2.2.1]heptan-2-ol
Molecular formula chemrof:molecular_formula C7H12O
Molecular mass chemrof:molecular_mass 112.172
Monoisotopic mass chemrof:monoisotopic_mass 112.088815
SMILES string chemrof:smiles_string OC1CC2CCC1C2

Known URLs

27

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=1632-68-4 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=497-37-0 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.007.132 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.007.133 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.015.126 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.127.627 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID001030874 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7022041 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=149927 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=167460 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=22454 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1907997 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/AF39IU2W1C enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/V367XM6FYD enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/X3I1L0DS1A enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J13.036B enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J231.879B enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J45.575J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10855417 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11040657 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/12313473 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7017203 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/79028 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q5420475 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q63396571 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Endo-Norborneol enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Exo-Norborneol enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1baffc7f-93d2-437e-a1fa-5c482debad94 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
5e2f5ba2-e6f8-43da-bd0c-05fdada874f2 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
18ae591c-9cae-4c4c-9070-cc00eda72ba2 Environmental → Air → Indoor EF 3.1 kg 2
e0ad419a-7594-45a9-8f91-32b4a8bf0208 Environmental → Air → Long-term EF 3.1 kg 0
a18b8ce9-eff8-4e34-a42c-e25c4244973f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fe3ff84c-42c3-4bd4-a696-d871f052f43b Environmental → Air → Unknown EF 3.1 kg 2
17b1c0ca-45a5-4a45-81e4-4860bd27d0e9 Environmental → Ground → Agricultural EF 3.1 kg 2
88d01613-f5aa-4ac0-a178-9cfb9fe9905b Environmental → Ground → Non-agricultural EF 3.1 kg 2
e9210b54-3e1a-42f2-93e5-16df507920d3 Environmental → Ground → Unknown EF 3.1 kg 2
59f9bfea-fd79-4b26-a4cf-9d129c8de4e9 Environmental → Water → Long-term EF 3.1 kg 0
b5b5c323-2e8a-4c76-bced-0d112e717845 Environmental → Water → Ocean EF 3.1 kg 2
da3e806f-4ee6-42d9-8b88-a963e5dfc969 Environmental → Water → Surface water EF 3.1 kg 2
40a74404-12db-4651-aa84-99bbcf3a21cc Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-003da2b5ff7734d0",
  "prefLabel": [
    {
      "@value": "Exo-bicyclo[2.2.1]heptan-2-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "legacy name field"
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  ],
  "altLabel": [
    {
      "@value": "(±)-exo-Norborneol",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-exo-Norbornanol",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Norbornanol, exo-",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Bicyclo[2.2.1]heptan-2-ol, (1R,2R,4S)-rel-",
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        ],
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      }
    },
    {
      "@value": "Bicyclo[2.2.1]heptan-2-ol, exo-",
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        ],
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    },
    {
      "@value": "d,l-exo-Norborneol",
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      }
    },
    {
      "@value": "exo-(±)-2-Norborneol",
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      }
    },
    {
      "@value": "exo-2-Bicyclo[2.2.1]heptanol",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "exo-2-Hydroxybicyclo[2.2.1]heptane",
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    },
    {
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    },
    {
      "@value": "exo-2-Norborneol",
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      }
    },
    {
      "@value": "exo-2-Norbornyl alcohol",
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    },
    {
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      }
    },
    {
      "@value": "exo-Norborneol",
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      }
    },
    {
      "@value": "exo-Norbornyl alcohol",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "rel-(1R,2R,4S)-Bicyclo[2.2.1]heptan-2-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H12O"
      ],
      "attested_by": {
        "C7H12O": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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        "ZQTYQMYDIHMKQB-VQVTYTSYSA-N": [
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      "rdfs:label": "InChIKey",
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    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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      "attested_by": {
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
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      "provenance": [
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        },
        {
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      "attested_by": {
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      },
      "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",
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      ],
      "provenance": [
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