N-hydroxy-PhIP acetyl ester

Details

Stereochemistry	ACHIRAL
Molecular Formula	C15H14N4O2
Molecular Weight	282.2973
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of N-hydroxy-PhIP acetyl ester

SMILES

CN1C(NOC(C)=O)=NC2=C1C=C(C=N2)C3=CC=CC=C3

InChI

InChIKey=OVPSYMLYTZOTQE-UHFFFAOYSA-N

InChI=1S/C15H14N4O2/c1-10(20)21-18-15-17-14-13(19(15)2)8-12(9-16-14)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,16,17,18)

HIDE SMILES / InChI

Molecular Formula	C15H14N4O2
Molecular Weight	282.2973
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical
Record UNII	B7449XS5RK
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

N-hydroxy-PhIP acetyl ester

Common Name

English

2H-Imidazo[4,5-b]pyridin-2-one, 1,3-dihydro-1-methyl-6-phenyl-, O-acetyloxime

Systematic Name

English

Acetic acid, (1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)azanyl ester

Systematic Name

English

N-Acetoxy-PhIP

Common Name

English

[(1-methyl-6-phenylimidazo[4,5-b]pyridin-2-yl)amino] acetate

Systematic Name

English

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Code System

Code

Type

Description

EPA CompTox

DTXSID40931642

PRIMARY

CAS

142784-27-8

PRIMARY

FDA UNII

B7449XS5RK

PRIMARY

PUBCHEM

25092289

PRIMARY

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Related Record

Type

Details


					909C6UN66T

2-AMINO-1-METHYL-6-PHENYLIMIDAZO(4,5-B)PYRIDINE

PARENT -> METABOLITE TOXIC

Comments:

Mutagenic metabolite that reacts with DNA.

Amount:

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