3-methylcholanthrene

Synonyms: "3-methylcholanthrene", "methylcholanthrene", "3-MC", "3-methyl-1,2-dihydrocyclopenta[ij]tetraphene", "3-MCA", "3-methylchloanthrene", "3-methoxycholanthrene", "3-methyl-1,2-dihydrobenzo[j]aceanthrylene", "1,2-dihydro-3-methylbenz(j)aceanthrylene", "3-MeCA", "3-methylbenz(j)aceanthrene".

Source: 3-Methylcholanthrene is used experimentally in cancer and biochemical research.

Identifiers:

IUPAC Name: 3-methyl-1,2-dihydrobenzo[j]aceanthrylene
CAS Number: 56-49-5
PubChem ID: 1674
InChiKey: PPQNQXQZIWHJRB-UHFFFAOYSA-N
Canonical SMILES: CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1

Structural Properties:

Molecular Formula: C₂₁H₁₆
Molecular Weight: 268.359

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 0
Number of atoms different from hydrogen: 21

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3D structure (.sdf)
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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Bigelow SW, Nebert DW. 1982. The Ah regulatory gene product. Survey of nineteen polycyclic aromatic compounds' and fifteen benzo[a]pyrene metabolites' capacity to bind to the cytosolic receptor. Toxicol Lett 10(1):109-118. DOI: 10.1016/0378-4274(82)90276-4. URL: http://www.sciencedirect.com/science/article/pii/0378427482902764.