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Details

Stereochemistry ACHIRAL
Molecular Formula C16H12N2O5S
Molecular Weight 344.342
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-(4-(AMINOSULFONYL)PHENYL)-3-PHENYL-5-ISOXAZOLECARBOXYLIC ACID

SMILES

NS(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C(O)=O

InChI

InChIKey=AEAVMNLZENBJSN-UHFFFAOYSA-N
InChI=1S/C16H12N2O5S/c17-24(21,22)12-8-6-10(7-9-12)13-14(11-4-2-1-3-5-11)18-23-15(13)16(19)20/h1-9H,(H,19,20)(H2,17,21,22)

HIDE SMILES / InChI

Approval Year

Unknown
149124
Name Type Language
VALDECOXIB METABOLITE M4
Preferred Name English
4-(4-(AMINOSULFONYL)PHENYL)-3-PHENYL-5-ISOXAZOLECARBOXYLIC ACID
Systematic Name English
5-ISOXAZOLECARBOXYLIC ACID, 4-(4-(AMINOSULFONYL)PHENYL)-3-PHENYL-
Systematic Name English
Code System Code Type Description
PUBCHEM
19608686
Created by admin on Wed Apr 02 04:33:06 GMT 2025 , Edited by admin on Wed Apr 02 04:33:06 GMT 2025
PRIMARY
CAS
181695-82-9
Created by admin on Wed Apr 02 04:33:06 GMT 2025 , Edited by admin on Wed Apr 02 04:33:06 GMT 2025
PRIMARY
FDA UNII
UB88KM8FLZ
Created by admin on Wed Apr 02 04:33:06 GMT 2025 , Edited by admin on Wed Apr 02 04:33:06 GMT 2025
PRIMARY
EPA CompTox
DTXSID90599039
Created by admin on Wed Apr 02 04:33:06 GMT 2025 , Edited by admin on Wed Apr 02 04:33:06 GMT 2025
PRIMARY
PARENT (METABOLITE)
Structure of VALDECOXIB
NIH
NCATS
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