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

Details

Stereochemistry RACEMIC
Molecular Formula C12H14O3
Molecular Weight 206.2378
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1(3H)-ISOBENZOFURANONE, 3-BUTYL-3-HYDROXY-

SMILES

CCCCC1(O)OC(=O)C2=C1C=CC=C2

InChI

InChIKey=PWRAUQMRDXDCHM-UHFFFAOYSA-N
InChI=1S/C12H14O3/c1-2-3-8-12(14)10-7-5-4-6-9(10)11(13)15-12/h4-7,14H,2-3,8H2,1H3

HIDE SMILES / InChI

Molecular Formula C12H14O3
Molecular Weight 206.2378
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 16:33:24 GMT 2023
Edited
by admin
on Sat Dec 16 16:33:24 GMT 2023
Record UNII
R7Z7ETT3W3
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1(3H)-ISOBENZOFURANONE, 3-BUTYL-3-HYDROXY-
Systematic Name English
BUTYLPHTHALIDE METABOLITE M3-1
Common Name English
3-BUTYL-3-HYDROXY-1(3H)-ISOBENZOFURANONE
Systematic Name English
Code System Code Type Description
FDA UNII
R7Z7ETT3W3
Created by admin on Sat Dec 16 16:33:24 GMT 2023 , Edited by admin on Sat Dec 16 16:33:24 GMT 2023
PRIMARY
EPA CompTox
DTXSID10469588
Created by admin on Sat Dec 16 16:33:24 GMT 2023 , Edited by admin on Sat Dec 16 16:33:24 GMT 2023
PRIMARY
PUBCHEM
11622555
Created by admin on Sat Dec 16 16:33:24 GMT 2023 , Edited by admin on Sat Dec 16 16:33:24 GMT 2023
PRIMARY
CAS
162050-42-2
Created by admin on Sat Dec 16 16:33:24 GMT 2023 , Edited by admin on Sat Dec 16 16:33:24 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
MAJOR
PLASMA
Name Property Type Amount Referenced Substance Defining Parameters References
Biological Half-life PHARMACOKINETIC ORAL ADMINISTRATION

SINGLE DOSE ADMINISTRATION

Tmax PHARMACOKINETIC ORAL ADMINISTRATION

SINGLE DOSE ADMINISTRATION