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3-Hydroxybenzo[a]pyrene

CAT: 0013-GTR19281207-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19281207-02Size:50 mg
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Description
3-Hydroxybenzo[a]pyrene (3-OHBaP) is a biomarker used for assessing exposure to benzo[a]pyrene (BaP), a known carcinogen.
CAS Number
13345-21-6
Smiles
OC1=CC=C2C=CC=3C=4C=CC=CC4C=C5C=CC1=C2C53
Molecular Formula
C20H12O
Molecular Weight
268.32
Notes
For research use only.

Chemical Information

3-Hydroxybenzo(a)pyrene

3-Hydroxybenzo[a]pyrene is an ortho- and peri-fused polycyclic arene.

CAS Number13345-21-6
PubChem CID25890
IUPAC Namebenzo[a]pyren-3-ol
Molecular FormulaC20H12O
Molecular Weight268.3
XLogP5.9
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count21
Formal Charge0
Complexity405
SMILES
C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)O
InChI
InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H
InChIKey
SPUUWWRWIAEPDB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxybenzo(a)pyrene
CAS: 13345-21-6
CID: 25890
Formula: C20H12O
MW: 268.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight268.3
XLogP35.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass268.088815002
Monoisotopic Mass268.088815002
Topological Polar Surface Area20.2 Ų
Heavy Atom Count21
Formal Charge0
Complexity405
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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