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Details

Stereochemistry ACHIRAL
Molecular Formula C16H14N2O4S
Molecular Weight 330.3601
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1-HYDROXYVALDECOXIB

SMILES

c1ccc(cc1)-c2c(-c3ccc(cc3)S(=O)(=O)N)c(CO)on2

InChI

InChIKey=UJSFKTUZOASIPA-UHFFFAOYSA-N
InChI=1S/C16H14N2O4S/c17-23(20,21)13-8-6-11(7-9-13)15-14(10-19)22-18-16(15)12-4-2-1-3-5-12/h1-9,19H,10H2,(H2,17,20,21)

HIDE SMILES / InChI

Molecular Formula C16H14N2O4S
Molecular Weight 330.3601
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 Sat Jun 26 02:25:45 UTC 2021
Edited
by admin
on Sat Jun 26 02:25:45 UTC 2021
Record UNII
T5Q8Y8772I
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1-HYDROXYVALDECOXIB
Common Name English
SC-66905
Code English
BENZENESULFONAMIDE, 4-(5-(HYDROXYMETHYL)-3-PHENYL-4-ISOXAZOLYL)-
Systematic Name English
VALDECOXIB METABOLITE M1
Common Name English
Code System Code Type Description
PUBCHEM
9818888
Created by admin on Sat Jun 26 02:25:45 UTC 2021 , Edited by admin on Sat Jun 26 02:25:45 UTC 2021
PRIMARY
CAS
181695-81-8
Created by admin on Sat Jun 26 02:25:45 UTC 2021 , Edited by admin on Sat Jun 26 02:25:45 UTC 2021
PRIMARY
EPA CompTox
181695-81-8
Created by admin on Sat Jun 26 02:25:45 UTC 2021 , Edited by admin on Sat Jun 26 02:25:45 UTC 2021
PRIMARY
FDA UNII
T5Q8Y8772I
Created by admin on Sat Jun 26 02:25:45 UTC 2021 , Edited by admin on Sat Jun 26 02:25:45 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE ACTIVE
MINOR
URINE
PARENT -> METABOLITE ACTIVE
Plasma concentrations of valdecoxib were 10-20 fold higher than the corresponding SC-66905 (M1) concentrations. The metabolite M1 is a less potent COX-2 specific inhibitor than the parent.
MAJOR
PLASMA
PARENT -> METABOLITE ACTIVE
FECAL