1-(3-METHOXY-4-HYDROXYPHENYL)-4,4-DIMETHYL-3-PENTANONE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C14H20O3
Molecular Weight	236.3068
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 1-(3-METHOXY-4-HYDROXYPHENYL)-4,4-DIMETHYL-3-PENTANONE

Structure Search

SMILES

COC1=C(O)C=CC(CCC(=O)C(C)(C)C)=C1

InChI

InChIKey=UQICWCMGJKDDEK-UHFFFAOYSA-N

InChI=1S/C14H20O3/c1-14(2,3)13(16)8-6-10-5-7-11(15)12(9-10)17-4/h5,7,9,15H,6,8H2,1-4H3

HIDE SMILES / InChI

Molecular Formula	C14H20O3
Molecular Weight	236.3068
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 Dec 16 10:48:40 GMT 2023` Edited by `admin` on `Sat Dec 16 10:48:40 GMT 2023`
Record UNII	CO42C6LWRW
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

1-(3-METHOXY-4-HYDROXYPHENYL)-4,4-DIMETHYL-3-PENTANONE

Systematic Name

English

ACMC-20M9S8

Code

English

3-PENTANONE, 1-(4-HYDROXY-3-METHOXYPHENYL)-4,4-DIMETHYL-

Systematic Name

English

STIRIPENTOL METABOLITE XI

Common Name

English

CTK0G3710

Code

English

1-(4-HYDROXY-3-METHOXYPHENYL)-4,4-DIMETHYLPENTAN-3-ONE

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID90762307

Created by admin on Sat Dec 16 10:48:40 GMT 2023 , Edited by admin on Sat Dec 16 10:48:40 GMT 2023

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FDA UNII

CO42C6LWRW

Created by admin on Sat Dec 16 10:48:40 GMT 2023 , Edited by admin on Sat Dec 16 10:48:40 GMT 2023

PRIMARY

CAS

106174-97-4

Created by admin on Sat Dec 16 10:48:40 GMT 2023 , Edited by admin on Sat Dec 16 10:48:40 GMT 2023

PRIMARY

PUBCHEM

71334151

Created by admin on Sat Dec 16 10:48:40 GMT 2023 , Edited by admin on Sat Dec 16 10:48:40 GMT 2023

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Related Record Type Details


					R02XOT8V8I

STIRIPENTOL

PARENT -> METABOLITE INACTIVE

Interaction Type:

IN-VIVO

Qualification:

URINE