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

Details

Stereochemistry ACHIRAL
Molecular Formula C18H15ClN2O3S
Molecular Weight 374.841
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ETORICOXIB-N1'-OXIDE

SMILES

CC1=CC=C(C=[N+]1[O-])C2=NC=C(Cl)C=C2C3=CC=C(C=C3)S(C)(=O)=O

InChI

InChIKey=KMLFAHIIJSUUPX-UHFFFAOYSA-N
InChI=1S/C18H15ClN2O3S/c1-12-3-4-14(11-21(12)22)18-17(9-15(19)10-20-18)13-5-7-16(8-6-13)25(2,23)24/h3-11H,1-2H3

HIDE SMILES / InChI

Molecular Formula C18H15ClN2O3S
Molecular Weight 374.841
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 Dec 16 15:45:22 UTC 2023
Edited
by admin
on Sat Dec 16 15:45:22 UTC 2023
Record UNII
FP09886CY9
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ETORICOXIB-N1'-OXIDE
Common Name English
2,3'-BIPYRIDINE, 5-CHLORO-6'-METHYL-3-(4-(METHYLSULFONYL)PHENYL)-, 1'-OXIDE
Systematic Name English
ETORICOXIB-1'-N-OXIDE
Common Name English
5-CHLORANYL-2-(6-METHYL-1-OXIDANIDYL-PYRIDIN-1-IUM-3-YL)-3-(4-METHYLSULFONYLPHENYL)PYRIDINE
Systematic Name English
Code System Code Type Description
FDA UNII
FP09886CY9
Created by admin on Sat Dec 16 15:45:22 UTC 2023 , Edited by admin on Sat Dec 16 15:45:22 UTC 2023
PRIMARY
PUBCHEM
44266508
Created by admin on Sat Dec 16 15:45:22 UTC 2023 , Edited by admin on Sat Dec 16 15:45:22 UTC 2023
PRIMARY
EPA CompTox
DTXSID50658090
Created by admin on Sat Dec 16 15:45:22 UTC 2023 , Edited by admin on Sat Dec 16 15:45:22 UTC 2023
PRIMARY
CAS
325855-74-1
Created by admin on Sat Dec 16 15:45:22 UTC 2023 , Edited by admin on Sat Dec 16 15:45:22 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
FOLLOWING INTRAVENOUS ADMINISTRATION
URINE
PARENT -> METABOLITE
FOLLOWING ORAL ADMINISTRATION
URINE