2-[(Carboxymethyl)thio]-5-nitrobenzoic acid

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NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C9H7NO6S
Molecular Weight	257.22
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 2-[(Carboxymethyl)thio]-5-nitrobenzoic acid

Structure Search

SMILES

OC(=O)CSC1=CC=C(C=C1C(O)=O)[N+]([O-])=O

InChI

InChIKey=OHUNNGBOLPPURJ-UHFFFAOYSA-N

InChI=1S/C9H7NO6S/c11-8(12)4-17-7-2-1-5(10(15)16)3-6(7)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)

HIDE SMILES / InChI

Molecular Formula	C9H7NO6S
Molecular Weight	257.22
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 `Tue Apr 01 18:46:08 GMT 2025` Edited by `admin` on `Tue Apr 01 18:46:08 GMT 2025`
Record UNII	4Q5ME2JWQ6
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

2-[(Carboxymethyl)thio]-5-nitrobenzoic acid

Systematic Name

English

Benzoic acid, 2-[(carboxymethyl)thio]-5-nitro-

Preferred Name

English

Code System Code Type Description

PUBCHEM

3015315

Created by admin on Tue Apr 01 18:46:08 GMT 2025 , Edited by admin on Tue Apr 01 18:46:08 GMT 2025

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CAS

26759-50-2

Created by admin on Tue Apr 01 18:46:08 GMT 2025 , Edited by admin on Tue Apr 01 18:46:08 GMT 2025

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FDA UNII

4Q5ME2JWQ6

Created by admin on Tue Apr 01 18:46:08 GMT 2025 , Edited by admin on Tue Apr 01 18:46:08 GMT 2025

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ECHA (EC/EINECS)

247-970-3

Created by admin on Tue Apr 01 18:46:08 GMT 2025 , Edited by admin on Tue Apr 01 18:46:08 GMT 2025

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EPA CompTox

DTXSID20181269

Created by admin on Tue Apr 01 18:46:08 GMT 2025 , Edited by admin on Tue Apr 01 18:46:08 GMT 2025

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