2-hydroxybenzo(a)pyrene

Synonyms: "2-hydroxybenzo[a]pyrene", "benzo[a]pyren-2-ol", "benzo(a)pyren-2-ol"

Source: 2-hydroxybenzo(a)pyrene is a phenolic derivative of polycyclic aromatic hydrocarbons and a strong carcinogen.

Identifiers:

IUPAC Name: benzo[a]pyren-2-ol
CAS Number: 56892-30-9
PubChem ID: 42027
InChiKey: KAXJMEFTXJWMLE-UHFFFAOYSA-N
Canonical SMILES: C1=CC=C2C3=C4C(=CC2=C1)C=CC5=CC(=CC(=C54)C=C3)O

Structural Properties:

Molecular Formula: C₂₀H₁₂O
Molecular Weight: 268.309

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 1
Number of atoms different from hydrogen: 21

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3D structure (.sdf)
3D structure (.mol2)
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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Nishihara T, Nishikawa J, Kanayama T, Dakeyama F, Saito K, Imagawa M, Takatori S, Kitagawa Y, Hori S, Utsumi H. 2000. Estrogenic activities of 517 chemicals by yeast two-hybrid assay. Journal of Health Science 46(4):282-298.