4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone

Details

Stereochemistry	ACHIRAL
Molecular Formula	C10H13N3O3
Molecular Weight	223.2285
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone

Structure Search

SMILES

OCN(CCCC(=O)C1=CN=CC=C1)N=O

InChI

InChIKey=DADWKWOJOMSGPK-UHFFFAOYSA-N

InChI=1S/C10H13N3O3/c14-8-13(12-16)6-2-4-10(15)9-3-1-5-11-7-9/h1,3,5,7,14H,2,4,6,8H2

HIDE SMILES / InChI

Molecular Formula	C10H13N3O3
Molecular Weight	223.2285
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 18:37:40 GMT 2025` Edited by `admin` on `Wed Apr 02 18:37:40 GMT 2025`
Record UNII	C4K3NQ3FFD
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone

Systematic Name

English

1-Butanone, 4-[(hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-

Preferred Name

English

N-(hydroxymethyl)-N-(4-oxo-4-(pyridin-3-yl)butyl)nitrous amide

Systematic Name

English

Code System Code Type Description

PUBCHEM

53297437

Created by admin on Wed Apr 02 18:37:40 GMT 2025 , Edited by admin on Wed Apr 02 18:37:40 GMT 2025

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EPA CompTox

DTXSID601335836

Created by admin on Wed Apr 02 18:37:40 GMT 2025 , Edited by admin on Wed Apr 02 18:37:40 GMT 2025

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CAS

136003-99-1

Created by admin on Wed Apr 02 18:37:40 GMT 2025 , Edited by admin on Wed Apr 02 18:37:40 GMT 2025

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FDA UNII

C4K3NQ3FFD

Created by admin on Wed Apr 02 18:37:40 GMT 2025 , Edited by admin on Wed Apr 02 18:37:40 GMT 2025

PRIMARY

Related Record Type Details


					7S395EDO61

4-(N-NITROSOMETHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONE

PARENT -> METABOLITE TOXIC

Comments:

Activated metabolite that leads to carcinogenesis.

Amount: