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Details

Stereochemistry RACEMIC
Molecular Formula C12H14O2
Molecular Weight 190.2384
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BUTYLPHTHALIDE

SMILES

CCCCC1OC(=O)C2=C1C=CC=C2

InChI

InChIKey=HJXMNVQARNZTEE-UHFFFAOYSA-N
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3

HIDE SMILES / InChI
Molecular Formula C12H14O2
Molecular Weight 190.2384
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Fri Dec 15 18:34:30 UTC 2023
Edited
by admin
on Fri Dec 15 18:34:30 UTC 2023
Record UNII
822Q956KGM
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BUTYLPHTHALIDE
INN   WHO-DD  
INN  
Official Name English
3-BUTYLPHTHALIDE
Preferred Name English
PHTHALIDE, 3-BUTYL-
Systematic Name English
3-N-BUTYLPHTHALIDE [FHFI]
Common Name English
(±)-3-BUTYLPHTHALIDE
Systematic Name English
DL-NBP
Common Name English
butylphthalide [INN]
Common Name English
DL-3-N-BUTYLPHTHALIDE
Code English
FEMA NO. 3334
Code English
1(3H)-ISOBENZOFURANONE, 3-BUTYL-
Systematic Name English
3-BUTYL-1(3H)-ISOBENZOFURANONE
Systematic Name English
Butylphthalide [WHO-DD]
Common Name English
3-N-BUTYLPHTHALIDE
FHFI  
Common Name English
Classification Tree Code System Code
JECFA EVALUATION 3-N-BUTYLPHTHALIDE
Created by admin on Fri Dec 15 18:34:30 UTC 2023 , Edited by admin on Fri Dec 15 18:34:30 UTC 2023
DSLD 2881 (Number of products:2)
Created by admin on Fri Dec 15 18:34:30 UTC 2023 , Edited by admin on Fri Dec 15 18:34:30 UTC 2023
FDA ORPHAN DRUG 623217
Created by admin on Fri Dec 15 18:34:30 UTC 2023 , Edited by admin on Fri Dec 15 18:34:30 UTC 2023
Code System Code Type Description
DRUG CENTRAL
5257
Created by admin on Fri Dec 15 18:34:30 UTC 2023 , Edited by admin on Fri Dec 15 18:34:30 UTC 2023
PRIMARY
DRUG BANK
DB12749
Created by admin on Fri Dec 15 18:34:30 UTC 2023 , Edited by admin on Fri Dec 15 18:34:30 UTC 2023
PRIMARY
EPA CompTox
DTXSID50863687
Created by admin on Fri Dec 15 18:34:30 UTC 2023 , Edited by admin on Fri Dec 15 18:34:30 UTC 2023
PRIMARY
WIKIPEDIA
BUTYLPHTHALIDE
Created by admin on Fri Dec 15 18:34:30 UTC 2023 , Edited by admin on Fri Dec 15 18:34:30 UTC 2023
PRIMARY
JECFA MONOGRAPH
1160
Created by admin on Fri Dec 15 18:34:30 UTC 2023 , Edited by admin on Fri Dec 15 18:34:30 UTC 2023
PRIMARY
CAS
6066-49-5
Created by admin on Fri Dec 15 18:34:30 UTC 2023 , Edited by admin on Fri Dec 15 18:34:30 UTC 2023
PRIMARY
ECHA (EC/EINECS)
228-000-8
Created by admin on Fri Dec 15 18:34:30 UTC 2023 , Edited by admin on Fri Dec 15 18:34:30 UTC 2023
PRIMARY
RXCUI
1484499
Created by admin on Fri Dec 15 18:34:30 UTC 2023 , Edited by admin on Fri Dec 15 18:34:30 UTC 2023
PRIMARY RxNorm
FDA UNII
822Q956KGM
Created by admin on Fri Dec 15 18:34:30 UTC 2023 , Edited by admin on Fri Dec 15 18:34:30 UTC 2023
PRIMARY
NCI_THESAURUS
C171720
Created by admin on Fri Dec 15 18:34:30 UTC 2023 , Edited by admin on Fri Dec 15 18:34:30 UTC 2023
PRIMARY
DAILYMED
822Q956KGM
Created by admin on Fri Dec 15 18:34:30 UTC 2023 , Edited by admin on Fri Dec 15 18:34:30 UTC 2023
PRIMARY
SMS_ID
100000124420
Created by admin on Fri Dec 15 18:34:30 UTC 2023 , Edited by admin on Fri Dec 15 18:34:30 UTC 2023
PRIMARY
EVMPD
SUB32225
Created by admin on Fri Dec 15 18:34:30 UTC 2023 , Edited by admin on Fri Dec 15 18:34:30 UTC 2023
PRIMARY
MESH
C027125
Created by admin on Fri Dec 15 18:34:30 UTC 2023 , Edited by admin on Fri Dec 15 18:34:30 UTC 2023
PRIMARY
PUBCHEM
61361
Created by admin on Fri Dec 15 18:34:30 UTC 2023 , Edited by admin on Fri Dec 15 18:34:30 UTC 2023
PRIMARY
INN
9914
Created by admin on Fri Dec 15 18:34:30 UTC 2023 , Edited by admin on Fri Dec 15 18:34:30 UTC 2023
PRIMARY
Related Record Type Details
CYTOCHROME P450 1A2
METABOLIC ENZYME -> SUBSTRATE
CYTOCHROME P450 3A4
METABOLIC ENZYME -> SUBSTRATE
CELERY SEED
PARENT -> CONSTITUENT ALWAYS PRESENT
Structure of BUTYLPHTHALIDE, (S)-
ENANTIOMER -> RACEMATE
CYTOCHROME P450 2E1
METABOLIC ENZYME -> SUBSTRATE
ANGELICA SINENSIS ROOT OIL
PARENT -> CONSTITUENT ALWAYS PRESENT
Senkyunolide I, coniferyl ferulate, senkyunolide A, 3-butylphthalide, Z-butylidenephthalide and levistolide A were isolated from essential oil of Angelica sinensis.
Structure of BUTYLPHTHALIDE, (R)-
ENANTIOMER -> RACEMATE
Related Record Type Details
Structure of 1(3H)-ISOBENZOFURANONE, 3-(3-OXOBUTYL)-
METABOLITE -> PARENT
MAJOR
PLASMA
Structure of 1(3H)-ISOBENZOFURANONE, 3-BUTYL-3-(SULFOOXY)-
METABOLITE -> PARENT
MINOR
URINE
Structure of 3-(1,3-DIHYDRO-3-OXO-1-ISOBENZOFURANYL)-1-METHYLPROPYL-.BETA.-D-GLUCOPYRANOSIDURONIC ACID
METABOLITE -> PARENT
PLASMA; URINE
Structure of .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 1-BUTYL-1,3-DIHYDRO-3-OXOISOBENZOFURAN-1-YL
METABOLITE -> PARENT
URINE
Structure of 2-ACETAMIDO-3-(1-BUTYL-3-OXO-ISOBENZOFURAN-1-YL)SULFANYL-PROPANOIC ACID
METABOLITE -> PARENT
URINE
Structure of 1(3H)-ISOBENZOFURANONE, 3-(3-HYDROXYBUTYL)-
METABOLITE -> PARENT
MAJOR
PLASMA
Structure of 1(3H)-ISOBENZOFURANONE, 3-(3-(SULFOOXY)BUTYL)-
METABOLITE -> PARENT
PLASMA; URINE
Structure of 1,3-DIHYDRO-3-OXO-1-ISOBENZOFURANBUTANOIC ACID
METABOLITE -> PARENT
MAJOR
PLASMA; URINE
Structure of 1(3H)-ISOBENZOFURANONE, 3-BUTYL-3-HYDROXY-
METABOLITE -> PARENT
MAJOR
PLASMA
Structure of 1,3-DIHYDRO-3-OXO-1-ISOBENZOFURANACETIC ACID
METABOLITE -> PARENT
URINE
Structure of .BETA.-D-GLUCOPYRANURONIC ACID, 1-(1,3-DIHYDRO-3-OXO-1-ISOBENZOFURANBUTANOATE)
METABOLITE -> PARENT
MAJOR
URINE
Structure of 2-(1-HYDROXYPENTYL)BENZOIC ACID
METABOLITE -> PARENT
PLASMA; URINE
Related Record Type Details
Structure of BUTYLPHTHALIDE
ACTIVE MOIETY
Name Property Type Amount Referenced Substance Defining Parameters References
Biological Half-life PHARMACOKINETIC SINGLE DOSE ADMINISTRATION

ORAL ADMINISTRATION

Tmax PHARMACOKINETIC SINGLE DOSE ADMINISTRATION

ORAL ADMINISTRATION

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