U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C13H13F3N2O9
Molecular Weight 398.2455
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2-AMINO-5-NITRO-4-(TRIFLUOROMETHYL)PHENOL, O-GLUCURONIDE

SMILES

NC1=CC(=C(C=C1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[N+]([O-])=O)C(F)(F)F

InChI

InChIKey=HLPWBGUTFYMWSF-GOVZDWNOSA-N
InChI=1S/C13H13F3N2O9/c14-13(15,16)3-1-4(17)6(2-5(3)18(24)25)26-12-9(21)7(19)8(20)10(27-12)11(22)23/h1-2,7-10,12,19-21H,17H2,(H,22,23)/t7-,8-,9+,10-,12+/m0/s1

HIDE SMILES / InChI

Molecular Formula C13H13F3N2O9
Molecular Weight 398.2455
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 09:32:40 GMT 2023
Edited
by admin
on Sat Dec 16 09:32:40 GMT 2023
Record UNII
7738DW5BP3
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2-AMINO-5-NITRO-4-(TRIFLUOROMETHYL)PHENOL, O-GLUCURONIDE
Common Name English
(2S,3S,4S,5R,6S)-6-(2-AMINO-5-NITRO-4-(TRIFLUOROMETHYL)PHENOXY)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID
Systematic Name English
Code System Code Type Description
FDA UNII
7738DW5BP3
Created by admin on Sat Dec 16 09:32:40 GMT 2023 , Edited by admin on Sat Dec 16 09:32:40 GMT 2023
PRIMARY
PUBCHEM
156613944
Created by admin on Sat Dec 16 09:32:40 GMT 2023 , Edited by admin on Sat Dec 16 09:32:40 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
URINE