Details
| Stereochemistry | ABSOLUTE |
| Molecular Formula | C9H11NO3 |
| Molecular Weight | 181.1885 |
| Optical Activity | UNSPECIFIED |
| Defined Stereocenters | 1 / 1 |
| E/Z Centers | 0 |
| Charge | 0 |
SHOW SMILES / InChI
SMILES
O[C@@H](CCC(O)=O)C1=CN=CC=C1
InChI
InChIKey=STZOZPPVGWNSMC-QMMMGPOBSA-N
InChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13)/t8-/m0/s1
| Molecular Formula | C9H11NO3 |
| Molecular Weight | 181.1885 |
| Charge | 0 |
| Count |
|
| Stereochemistry | ABSOLUTE |
| Additional Stereochemistry | No |
| Defined Stereocenters | 1 / 1 |
| E/Z Centers | 0 |
| Optical Activity | UNSPECIFIED |
Approval Year
| Substance Class |
Chemical
Created
by
admin
on
Edited
Sat Dec 16 18:29:27 UTC 2023
by
admin
on
Sat Dec 16 18:29:27 UTC 2023
|
| Record UNII |
VJ3V66VS9K
|
| Record Status |
Validated (UNII)
|
| Record Version |
|
-
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Systematic Name | English | ||
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| Code System | Code | Type | Description | ||
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VJ3V66VS9K
Created by
admin on Sat Dec 16 18:29:28 UTC 2023 , Edited by admin on Sat Dec 16 18:29:28 UTC 2023
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PRIMARY | |||
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220964-73-8
Created by
admin on Sat Dec 16 18:29:28 UTC 2023 , Edited by admin on Sat Dec 16 18:29:28 UTC 2023
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PRIMARY | |||
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40467863
Created by
admin on Sat Dec 16 18:29:28 UTC 2023 , Edited by admin on Sat Dec 16 18:29:28 UTC 2023
|
PRIMARY | PUBCHEM |
| Related Record | Type | Details | ||
|---|---|---|---|---|
|
PARENT -> METABOLITE |
Pre-clinical;
If similarpathways occur in humans, (S)-hydroxy acid could potentially be developed as a urinary biomarker of NNK and NNNR-hydroxylation in smokers.
IN-VIVO
URINE
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