METESCULETOL SODIUM

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NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C12H9O6.Na
Molecular Weight	272.186
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of METESCULETOL SODIUM

Structure Search

SMILES

[Na+].CC1=CC(=O)OC2=C1C=C(OCC([O-])=O)C(O)=C2

InChI

InChIKey=UTRDATDGJKWVBG-UHFFFAOYSA-M

InChI=1S/C12H10O6.Na/c1-6-2-12(16)18-9-4-8(13)10(3-7(6)9)17-5-11(14)15;/h2-4,13H,5H2,1H3,(H,14,15);/q;+1/p-1

HIDE SMILES / InChI

Molecular Formula	C12H9O6
Molecular Weight	249.1963
Charge	-1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	Na
Molecular Weight	22.9898
Charge	1
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 08:31:31 UTC 2023` Edited by `admin` on `Sat Dec 16 08:31:31 UTC 2023`
Record UNII	IT78Y95F0H
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

METESCULETOL SODIUM

Common Name

English

ACETIC ACID, ((7-HYDROXY-4-METHYL-2-OXO-2H-1-BENZOPYRAN-6-YL)OXY)-, MONOSODIUM SALT

Common Name

English

SODIUM 4-METHYL-7-HYDROXY-6-COUMARINYLOXYACETATE

Systematic Name

English

ACETIC ACID, 2-((7-HYDROXY-4-METHYL-2-OXO-2H-1-BENZOPYRAN-6-YL)OXY)-, SODIUM SALT (1:1)

Systematic Name

English

Metesculetol sodium [WHO-DD]

Common Name

English

Code System Code Type Description

ECHA (EC/EINECS)

258-462-6

Created by admin on Sat Dec 16 08:31:31 UTC 2023 , Edited by admin on Sat Dec 16 08:31:31 UTC 2023

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CAS

53285-61-3

Created by admin on Sat Dec 16 08:31:31 UTC 2023 , Edited by admin on Sat Dec 16 08:31:31 UTC 2023

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SMS_ID

100000088534

Created by admin on Sat Dec 16 08:31:31 UTC 2023 , Edited by admin on Sat Dec 16 08:31:31 UTC 2023

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PUBCHEM

23665887

Created by admin on Sat Dec 16 08:31:31 UTC 2023 , Edited by admin on Sat Dec 16 08:31:31 UTC 2023

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EVMPD

SUB22701

Created by admin on Sat Dec 16 08:31:31 UTC 2023 , Edited by admin on Sat Dec 16 08:31:31 UTC 2023

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FDA UNII

IT78Y95F0H

Created by admin on Sat Dec 16 08:31:31 UTC 2023 , Edited by admin on Sat Dec 16 08:31:31 UTC 2023

PRIMARY

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					HO6I89Z64J

PARENT -> SALT/SOLVATE

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					HO6I89Z64J

ACTIVE MOIETY