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4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone

4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone structure

CAS No:
76014-82-9
Formula:
C10H13N3O3
Chemical Name:
4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone
Synonyms:
1-Butanone,4-(methylnitrosoamino)-1-(1-oxido-3-pyridinyl)-;1-Butanone,4-(methylnitrosoamino)-1-(3-pyridinyl)-,N-oxide;4-(Methylnitrosoamino)-1-(1-oxido-3-pyridinyl)-1-butanone;4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone;125680-75-3

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Description

4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone is an aromatic ketone.

4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone Basic Attributes

Molecular Weight：

223.23 g/mol

Exact Mass：

223.23

UNII：

L9H5BL53ZJ

DSSTox ID：

DTXSID40226924

Characteristics

PSA：

75.2 Å²

Drug Information

Metabolism/Metabolites：

NNK-N-Oxide is a known thirdhand smoke metabolite of 4-(Methylnitrosoamino)-1-(3-pyridinyl)-1-butanone (NNK).

Computed Properties

Molecular Weight:223.23
XLogP3:-0.2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:5
Exact Mass:223.09569129
Monoisotopic Mass:223.09569129
Topological Polar Surface Area:75.2
Heavy Atom Count:16
Complexity:248
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone

Description
Basic Attributes
Characteristics
Drug Information
Computed Properties

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