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3-Methylcholanthrene

fo-306c207aeeca11fe

Identity

Type
Neutral molecule
CAS
56-49-5
EC
200-276-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for 3-Methylcholanthrene

Alternative labels

12

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string PPQNQXQZIWHJRB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3
IUPAC name chemrof:IUPAC_name 3-Methylcholanthrene
Molecular formula chemrof:molecular_formula C21H16
Molecular mass chemrof:molecular_mass 268.359
Monoisotopic mass chemrof:monoisotopic_mass 268.1252, 268.125201
SMILES string chemrof:smiles_string Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3

Known URLs

26

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=56-49-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34342 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.252 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0020862 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=21970 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL40583 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/214U33M1RL enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0245929 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.319A enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C14470 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C14470 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-5711 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=54967 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C29795 enrich_references.pubchem_identifier_url
pharmgkb.org https://www.pharmgkb.org/chemical/PA165816878 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/9FCXVLUZKG5N enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/1674 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=338472 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/11922910 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16359657 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24658119 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26076008 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7561049 enrich_references.chebi_xrefs
reaxys reaxys:1913890 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q223099 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Methylcholanthrene enrich_references.chebi_xrefs

Elementary flows

14
Flow Context Source Unit CFs
d86c61de-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
fe0acd60-3ddc-11dd-a9c5-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
dbcf5420-c48a-48f2-9905-f4199377f2bb Environmental → Air → Indoor EF 3.1 kg 4
fe0acd60-3ddc-11dd-a9c4-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a9c6-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
fe0acd60-3ddc-11dd-a9c3-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 4
fe0acd60-3ddc-11dd-a9c1-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 4
fe0acd60-3ddc-11dd-a9ca-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 4
fe0acd60-3ddc-11dd-a9c2-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 4
fe0acd60-3ddc-11dd-a9c8-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-a259-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 4
fe0acd60-3ddc-11dd-a9c7-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 4
8a6e86bc6b0dad03aa8fc3a8ce878256942a8288 Environmental → Water → Unconfined aquifer stepwise algorithm addition kg 0
fe0acd60-3ddc-11dd-a9c9-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
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