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Details

Stereochemistry RACEMIC
Molecular Formula C12H14O3
Molecular Weight 206.2382
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(c2ccccc2C(=O)O1)O

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 206.2382
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 Jun 26 05:23:17 UTC 2021
Edited
by admin
on Sat Jun 26 05:23:17 UTC 2021
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 Jun 26 05:23:17 UTC 2021 , Edited by admin on Sat Jun 26 05:23:17 UTC 2021
PRIMARY
PUBCHEM
11622555
Created by admin on Sat Jun 26 05:23:17 UTC 2021 , Edited by admin on Sat Jun 26 05:23:17 UTC 2021
PRIMARY
CAS
162050-42-2
Created by admin on Sat Jun 26 05:23:17 UTC 2021 , Edited by admin on Sat Jun 26 05:23:17 UTC 2021
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