Consensus flow list

Identity

Type
NeutralMolecule
CAS
1745-81-9
EC
217-119-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for 2-allylphenol

What it is used for

3

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
agrochemical CHEBI:33286 An agrochemical is a substance that is used in agriculture or horticulture. ChEBI
fungicide CHEBI:24127 A substance used to destroy fungal pests. ChEBI
pesticide CHEBI:25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. ChEBI

Alternative labels

10

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string QIRNGVVZBINFMX-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2
IUPAC name chemrof:IUPAC_name 2-allylphenol
Molecular formula chemrof:molecular_formula C9H10O
Molecular mass chemrof:molecular_mass 134.178
Monoisotopic mass chemrof:monoisotopic_mass 134.07316, 134.073165
SMILES string chemrof:smiles_string C=CCc1ccccc1O

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
agr agr:IND43989513 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=1745-81-9 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=27924-98-7 enrich_references.pubchem_identifier_url
cba cba:598986 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39826 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.015.563 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3022164 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB02534 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB02534 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=1538 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1229950 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/O04F145ZJZ enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J34.550D enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=122959 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:2LP enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1229950 enrich_references.pubchem_identifier_url
ppdb ppdb:3038 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/15624 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=017741 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/16083132 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19685448 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24530843 enrich_references.chebi_xrefs
reaxys reaxys:742121 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27093513 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
4dcabc27-1e1f-4820-9c13-d4beb10e9a01 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
81b349de-7160-4abd-899f-6ce5167eb39f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
8eca32ca-4518-4b8b-95e4-21e286d7404b Environmental → Air → Indoor EF 3.1 kg 2
4ac4f826-e269-4df1-b6fc-0c5cf7182371 Environmental → Air → Long-term EF 3.1 kg 0
aa8610d4-26aa-4ead-b744-72103d763862 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
0bd93ca3-af31-4c4a-bbc4-7a3e691a61fb Environmental → Air → Unknown EF 3.1 kg 2
f4cc2670-8c34-4bb8-a047-323c1e94469e Environmental → Ground → Agricultural EF 3.1 kg 2
81c32e4b-b261-42a5-977a-000852bd159e Environmental → Ground → Non-agricultural EF 3.1 kg 2
fe9b5ff59c9424fca505918c3bbddcfd78c44487 Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
2bd9f383-47cd-48f4-9a49-303be2efcedf Environmental → Ground → Unknown EF 3.1 kg 2
fe221771-5ee8-47fa-909b-be98c1317b37 Environmental → Water → Long-term EF 3.1 kg 0
ab0c7530-b706-4663-b4e9-2252f70872a8 Environmental → Water → Ocean EF 3.1 kg 2
dbd6facd-6f28-419b-b774-b68559473fcb Environmental → Water → Surface water EF 3.1 kg 2
f346e2d3-61ee-48ce-b2b4-97d5c1def008 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-584d0bc1dc705fcf",
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