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Details

Stereochemistry ABSOLUTE
Molecular Formula C23H20F3N3O10S
Molecular Weight 587.479
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of .BETA.-D-GLUCOPYRANURONIC ACID, 1-(4-(1-(4-(AMINOSULFONYL)PHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-5-YL)BENZOATE)

SMILES

NS(=O)(=O)C1=CC=C(C=C1)N2N=C(C=C2C3=CC=C(C=C3)C(=O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(F)(F)F

InChI

InChIKey=ZSTBSABHKHAHNU-QUXXCFOZSA-N
InChI=1S/C23H20F3N3O10S/c24-23(25,26)15-9-14(29(28-15)12-5-7-13(8-6-12)40(27,36)37)10-1-3-11(4-2-10)21(35)39-22-18(32)16(30)17(31)19(38-22)20(33)34/h1-9,16-19,22,30-32H,(H,33,34)(H2,27,36,37)/t16-,17-,18+,19-,22-/m0/s1

HIDE SMILES / InChI

Molecular Formula C23H20F3N3O10S
Molecular Weight 587.479
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 04:40:42 UTC 2023
Edited
by admin
on Sat Dec 16 04:40:42 UTC 2023
Record UNII
U914CMX58G
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
.BETA.-D-GLUCOPYRANURONIC ACID, 1-(4-(1-(4-(AMINOSULFONYL)PHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-5-YL)BENZOATE)
Common Name English
CELECOXIB METABOLITE M1
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID10439488
Created by admin on Sat Dec 16 04:40:43 UTC 2023 , Edited by admin on Sat Dec 16 04:40:43 UTC 2023
PRIMARY
PUBCHEM
10415951
Created by admin on Sat Dec 16 04:40:43 UTC 2023 , Edited by admin on Sat Dec 16 04:40:43 UTC 2023
PRIMARY
CAS
264236-79-5
Created by admin on Sat Dec 16 04:40:43 UTC 2023 , Edited by admin on Sat Dec 16 04:40:43 UTC 2023
PRIMARY
FDA UNII
U914CMX58G
Created by admin on Sat Dec 16 04:40:43 UTC 2023 , Edited by admin on Sat Dec 16 04:40:43 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
less than 2% of the dose
MINOR
URINE