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Details

Stereochemistry MIXED
Molecular Formula C12H14O6S
Molecular Weight 286.3025
Optical Activity UNSPECIFIED
Defined Stereocenters 0 / 2
E/Z Centers 0
Charge 0

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

SMILES

CC(CCC1c2ccccc2C(=O)O1)OS(=O)(=O)O

InChI

InChIKey=SFMNWDUMROCEAN-UHFFFAOYSA-N
InChI=1S/C12H14O6S/c1-8(18-19(14,15)16)6-7-11-9-4-2-3-5-10(9)12(13)17-11/h2-5,8,11H,6-7H2,1H3,(H,14,15,16)

HIDE SMILES / InChI

Molecular Formula C12H14O6S
Molecular Weight 286.3025
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 03:31:15 UTC 2021
Edited
by admin
on Sat Jun 26 03:31:15 UTC 2021
Record UNII
IE0MB63CM0
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1(3H)-ISOBENZOFURANONE, 3-(3-(SULFOOXY)BUTYL)-
Systematic Name English
BUTYLPHTHALIDE METABOLITE M7-2
Common Name English
3-(3-(SULFOOXY)BUTYL)-1(3H)-ISOBENZOFURANONE
Systematic Name English
Code System Code Type Description
FDA UNII
IE0MB63CM0
Created by admin on Sat Jun 26 03:31:15 UTC 2021 , Edited by admin on Sat Jun 26 03:31:15 UTC 2021
PRIMARY
PUBCHEM
146675113
Created by admin on Sat Jun 26 03:31:15 UTC 2021 , Edited by admin on Sat Jun 26 03:31:15 UTC 2021
PRIMARY
CAS
1082068-30-1
Created by admin on Sat Jun 26 03:31:15 UTC 2021 , Edited by admin on Sat Jun 26 03:31:15 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
PLASMA; URINE