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Details

Stereochemistry ACHIRAL
Molecular Formula C17H14O4S
Molecular Weight 314.356
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ROFECOXIB

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3

InChI

InChIKey=RZJQGNCSTQAWON-UHFFFAOYSA-N
InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3

HIDE SMILES / InChI
Molecular Formula C17H14O4S
Molecular Weight 314.356
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Sat Dec 16 16:31:46 UTC 2023
Edited
by admin
on Sat Dec 16 16:31:46 UTC 2023
Record UNII
0QTW8Z7MCR
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ROFECOXIB
HSDB   INN   JAN   MART.   MI   ORANGE BOOK   USAN   VANDF   WHO-DD  
INN   USAN  
Official Name English
NSC-758705
Code English
rofecoxib [INN]
Common Name English
MK-966
Code English
TRM-201
Code English
VIOXX
Brand Name English
M01AH02
Code English
ROFECOXIB [MI]
Common Name English
NSC-720256
Code English
ROFECOXIB [MART.]
Common Name English
ROFECOXIB [USAN]
Common Name English
MK-0966
Code English
MK0966
Code English
TRM201
Code English
ROFECOXIB [VANDF]
Common Name English
Rofecoxib [WHO-DD]
Common Name English
4-[4-(Methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanone
Systematic Name English
ROFECOXIB [ORANGE BOOK]
Common Name English
ROFECOXIB [JAN]
Common Name English
4-(P-(METHYLSULFONYL)PHENYL)-3-PHENYL-2(5H)-FURANONE
Common Name English
ROFECOXIB [HSDB]
Common Name English
Classification Tree Code System Code
WHO-VATC QM01AH02
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
NCI_THESAURUS C80509
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
FDA ORPHAN DRUG 181703
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
LIVERTOX NBK548628
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
WHO-ATC M01AH02
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
FDA ORPHAN DRUG 601917
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
Code System Code Type Description
DRUG BANK
DB00533
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
PRIMARY
EVMPD
SUB04261MIG
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
PRIMARY
NCI_THESAURUS
C1832
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
PRIMARY
NSC
720256
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
PRIMARY
EPA CompTox
DTXSID2023567
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
PRIMARY
IUPHAR
2893
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
PRIMARY
CHEBI
8887
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
PRIMARY
WIKIPEDIA
ROFECOXIB
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
PRIMARY
USAN
JJ-32
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
PRIMARY
MERCK INDEX
m9647
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
PRIMARY Merck Index
SMS_ID
100000091590
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
PRIMARY
FDA UNII
0QTW8Z7MCR
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
PRIMARY
PUBCHEM
5090
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
PRIMARY
CAS
162011-90-7
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
PRIMARY
ChEMBL
CHEMBL122
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
PRIMARY
HSDB
7262
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
PRIMARY
DRUG CENTRAL
2397
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
PRIMARY
INN
7768
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
PRIMARY
NSC
758705
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
PRIMARY
MESH
C116926
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
PRIMARY
RXCUI
232158
Created by admin on Sat Dec 16 16:31:47 UTC 2023 , Edited by admin on Sat Dec 16 16:31:47 UTC 2023
PRIMARY RxNorm
Related Record Type Details
Structure of ROFECOXIB
EXCRETED UNCHANGED
AMOUNT EXCRETED
URINE
PLASMA PROTEIN FRACTION (HUMAN)
BINDER->LIGAND
BINDING
URIDINE DIPHOSPHATE GLUCURONOSYLTRANSFERASE 2B15
METABOLIC ENZYME -> SUBSTRATE
CYTOCHROME P450 1A2
METABOLIC ENZYME -> SUBSTRATE
URIDINE DIPHOSPHATE GLUCURONOSYLTRANSFERASE 2B7
METABOLIC ENZYME -> SUBSTRATE
COX-2
TARGET -> INHIBITOR
IC50
CYTOCHROME P450 1A2
METABOLIC ENZYME -> INHIBITOR
IC50
Related Record Type Details
Structure of 2(3H)-FURANONE, DIHYDRO-4-(4-(METHYLSULFONYL)PHENYL)-3-PHENYL-, (3R,4S)-REL-
METABOLITE -> PARENT
IN VITRO
Structure of 2(3H)-FURANONE, DIHYDRO-5-HYDROXY-4-(4-(METHYLSULFONYL)PHENYL)-3-PHENYL-
METABOLITE -> PARENT
IN VITRO
Structure of 2(3H)-FURANONE, DIHYDRO-4-(4-(METHYLSULFONYL)PHENYL)-3-PHENYL-, (3R,4R)-REL-
METABOLITE -> PARENT
IN VITRO
Structure of 5-HYDROXY-GLUCURONIDE ROFECOXIB
METABOLITE -> PARENT
Related Record Type Details
Structure of ROFECOXIB
ACTIVE MOIETY
Name Property Type Amount Referenced Substance Defining Parameters References
Biological Half-life PHARMACOKINETIC
Tmax PHARMACOKINETIC
NIH
NCATS
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