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

Details

Stereochemistry MIXED
Molecular Formula C13H18O3
Molecular Weight 222.2807
Optical Activity UNSPECIFIED
Defined Stereocenters 0 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-HYDROXYIBUPROFEN

SMILES

CC(Cc1ccc(cc1)C(C)C(=O)O)CO

InChI

InChIKey=HFAIHLSDLUYLQA-UHFFFAOYSA-N
InChI=1S/C13H18O3/c1-9(8-14)7-11-3-5-12(6-4-11)10(2)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16)

HIDE SMILES / InChI

Molecular Formula C13H18O3
Molecular Weight 222.2807
Charge 0
Count
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 0 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 12:04:42 UTC 2021
Edited
by admin
on Sat Jun 26 12:04:42 UTC 2021
Record UNII
C41B66XGBS
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-HYDROXYIBUPROFEN
Common Name English
2,4'-(2-HYDROXYMETHYLPROPYL)PHENYLPROPIONIC ACID
Common Name English
3-HYDROXY-IBUPROFEN
Common Name English
BENZENEACETIC ACID, 4-(3-HYDROXY-2-METHYLPROPYL)-.ALPHA.-METHYL-
Common Name English
Code System Code Type Description
FDA UNII
C41B66XGBS
Created by admin on Sat Jun 26 12:04:43 UTC 2021 , Edited by admin on Sat Jun 26 12:04:43 UTC 2021
PRIMARY
PUBCHEM
71312545
Created by admin on Sat Jun 26 12:04:43 UTC 2021 , Edited by admin on Sat Jun 26 12:04:43 UTC 2021
PRIMARY
CAS
53949-54-5
Created by admin on Sat Jun 26 12:04:43 UTC 2021 , Edited by admin on Sat Jun 26 12:04:43 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE INACTIVE
MINOR