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

Details

Stereochemistry ACHIRAL
Molecular Formula C12H14O5
Molecular Weight 238.237
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-(4-ACETYL-2-METHOXYPHENOXY)PROPANOIC ACID

SMILES

CC(=O)c1ccc(c(c1)OC)OCCC(=O)O

InChI

InChIKey=GZCAZDATCFYBEF-UHFFFAOYSA-N
InChI=1S/C12H14O5/c1-8(13)9-3-4-10(11(7-9)16-2)17-6-5-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)

HIDE SMILES / InChI

Molecular Formula C12H14O5
Molecular Weight 238.237
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 12:16:25 UTC 2021
Edited
by admin
on Sat Jun 26 12:16:25 UTC 2021
Record UNII
2EJ7I13S0K
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-(4-ACETYL-2-METHOXYPHENOXY)PROPANOIC ACID
Systematic Name English
ILOPERIDONE METABOLITE P20.8
Common Name English
PROPANOIC ACID, 3-(4-ACETYL-2-METHOXYPHENOXY)-
Systematic Name English
Code System Code Type Description
CAS
170170-51-1
Created by admin on Sat Jun 26 12:16:25 UTC 2021 , Edited by admin on Sat Jun 26 12:16:25 UTC 2021
PRIMARY
FDA UNII
2EJ7I13S0K
Created by admin on Sat Jun 26 12:16:25 UTC 2021 , Edited by admin on Sat Jun 26 12:16:25 UTC 2021
PRIMARY
PUBCHEM
16773749
Created by admin on Sat Jun 26 12:16:25 UTC 2021 , Edited by admin on Sat Jun 26 12:16:25 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
This metabolite counted 6.5 % of dose in excreta from all six human subjects following a single oral dose of 3 mg 14C ILO522.