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3-Hydroxy Benzopyrene O-Beta-D-glucuronide

CAT: 0572-TRC-H829405-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H829405-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
60262-81-9
Synonyms
Benzo[a]pyren-3-yl β-D-Glucopyranosiduronic Acid; 3-Hydroxybenzo[a]pyrene Glucuronide; Benzo[a]pyren-3-ol Glucuronide; Benzo[a]pyrene 3-Glucuronide; Benzo[a]pyrene-3-β-D-glucopyranosuronic Acid;
Hazard Statement
May cause an allergic skin reaction; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
Molecular Formula
C26H20O7
Molecular Weight
444.43
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

benzo(a)pyrene-3-O-glucuronide

RN given refers to (D)-isomer

CAS Number60262-81-9
PubChem CID3035010
IUPAC Name(2S,3S,4S,5R,6S)-6-benzo[a]pyren-3-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC26H20O7
Molecular Weight444.4
XLogP4.1
Topological Polar Surface Area116
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity744
SMILES
C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI
InChI=1S/C26H20O7/c27-21-22(28)24(25(30)31)33-26(23(21)29)32-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21-24,26-29H,(H,30,31)/t21-,22-,23+,24-,26+/m0/s1
InChIKey
SJYHOQLSWMWVSY-TYUWDEHNSA-N
Chemical Structure
2D Structure
2D structure of benzo(a)pyrene-3-O-glucuronide
CAS: 60262-81-9
CID: 3035010
Formula: C26H20O7
MW: 444.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.4
XLogP34.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass444.12090297
Monoisotopic Mass444.12090297
Topological Polar Surface Area116 Ų
Heavy Atom Count33
Formal Charge0
Complexity744
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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