3-hydroxy-benzo(a)pyrene

Synonyms: "3-hydroxybenzo(a)pyrene", "3-hydroxybenzo[a]pyrene", "benzo(a)pyren-3-ol", "BP-3-hydroxy", "benzo[a]pyren-3-ol", "8-hydroxy-3,4-benzpyrene"

Source: 3-hydroxy-benzo(a)pyrene is one of the benzo(a)pyrenes, which are byproducts of the incomplete combustion or burning of organic (carbon-containing) items.

Identifiers:

IUPAC Name: benzo[a]pyren-3-ol
CAS Number: 13345-21-6
PubChem ID: 25890
InChiKey: SPUUWWRWIAEPDB-UHFFFAOYSA-N
Canonical SMILES: C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=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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2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

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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.