Details
| Stereochemistry | ACHIRAL |
| Molecular Formula | C10H13N3O2 |
| Molecular Weight | 207.2291 |
| Optical Activity | NONE |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Charge | 0 |
SHOW SMILES / InChI
SMILES
CN(CCCC(=O)C1=CN=CC=C1)N=O
InChI
InChIKey=FLAQQSHRLBFIEZ-UHFFFAOYSA-N
InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3
| Molecular Formula | C10H13N3O2 |
| Molecular Weight | 207.2291 |
| 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
Edited
Fri Dec 15 17:19:24 UTC 2023
by
admin
on
Fri Dec 15 17:19:24 UTC 2023
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| Record UNII |
7S395EDO61
|
| Record Status |
Validated (UNII)
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| Record Version |
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-
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64091-91-4
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47289
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32692
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7771
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DTXSID3020881
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7S395EDO61
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NNK
Created by
admin on Fri Dec 15 17:19:24 UTC 2023 , Edited by admin on Fri Dec 15 17:19:24 UTC 2023
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| Related Record | Type | Details | ||
|---|---|---|---|---|
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METABOLIC ENZYME -> SUBSTRATE | |||
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PARENT -> CONSTITUENT ALWAYS PRESENT |
Highly effective lung carcinogen in rats and induces lung tumors in mice and hamsters as well (1) . It also causes tumors of the pancreas, liver, and nasal mucosa in rats. NNK (ng/cigarette)Canadian = 448.5 SD(237.4)Imported = 437.2 SD(376.1)
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METABOLIC ENZYME -> SUBSTRATE | |||
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METABOLIC ENZYME -> SUBSTRATE |
| Related Record | Type | Details | ||
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METABOLITE REACTIVE TYPE->PARENT |
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METABOLITE -> PARENT |
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METABOLITE -> PARENT | |||
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METABOLITE TOXIC -> PARENT | |||
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METABOLITE -> PARENT | |||
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METABOLITE -> PARENT |
Pre-clinical
IN-VIVO
URINE
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METABOLITE -> PARENT | |||
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METABOLITE -> PARENT | |||
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METABOLITE LESS ACTIVE -> PARENT |
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METABOLITE TOXIC -> PARENT |
Activated metabolite that leads to carcinogenesis.
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METABOLITE TOXIC -> PARENT |
Activated metabolite that leads to carcinogenesis
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![Structure of 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone](/img/0b355da8-3b70-4dd2-a2f0-cd388699356d.svg "Structure of 4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone")
