Consensus flow list

Identity

Type
Neutral molecule
CAS
108-68-9
EC
203-606-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 3,5-xylenol

Alternative labels

7

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string TUAMRELNJMMDMT-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3
IUPAC name chemrof:IUPAC_name 3,5-xylenol
Molecular formula chemrof:molecular_formula C8H10O
Molecular mass chemrof:molecular_mass 122.167
Monoisotopic mass chemrof:monoisotopic_mass 122.07316, 122.073165
SMILES string chemrof:smiles_string Cc1cc(C)cc(O)c1

Known URLs

17

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=108-68-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38572 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.279 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1356 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1025148 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=9268 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL191740 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/ONA760G0WA enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0246064 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.425B enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=55913 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7948 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2261 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/6989805 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8832438 enrich_references.chebi_xrefs
reaxys reaxys:774117 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q26841188 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
201cf5db-a4c6-40c9-9bd2-6a02eed12bed Environmental → Air → Aircraft cruise height EF 3.1 kg 4
a5bb753a-34bd-4648-9b1a-6dd4691eab1f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
efe5564b-029e-4dc7-bd61-62cc118f2f7c Environmental → Air → Indoor EF 3.1 kg 4
7c953096-bae6-4a7a-a4e7-557d0940f558 Environmental → Air → Long-term EF 3.1 kg 0
842b008e-926e-48f4-97e3-aaf699722283 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
47ae8646-17b3-49f6-86d4-cb5853e58d3e Environmental → Air → Unknown EF 3.1 kg 4
a0a71faf-5c77-453e-a0af-8d23fb7f09ed Environmental → Ground → Agricultural EF 3.1 kg 4
19d4f23c-297f-426e-a255-dce909086ffa Environmental → Ground → Non-agricultural EF 3.1 kg 4
ea837cce-2121-4754-9670-c937f7c6cb42 Environmental → Ground → Unknown EF 3.1 kg 4
551b4931-c9be-4a13-aa15-5e1ec452ac48 Environmental → Water → Long-term EF 3.1 kg 0
65421d04-7c77-4743-98e3-6c3a859d850b Environmental → Water → Ocean EF 3.1 kg 4
f45e13fa-d4bd-4e87-88ba-c974ed7f4937 Environmental → Water → Surface water EF 3.1 kg 4
a6f6fbe4-d81d-441d-8262-c4e3272126bb Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
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        "prov:wasDerivedFrom": "legacy name field"
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  ],
  "altLabel": [
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "1-Hydroxy-3,5-dimethylbenzene",
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