EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4Q5ME2JWQ6
EPA CompTox	DTXSID20181269

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4Q5ME2JWQ6

EPA CompTox

DTXSID20181269


InChI Key	OHUNNGBOLPPURJ-UHFFFAOYSA-N
Smiles	OC(=O)CSc1c(cc(cc1)[N+](=O)[O-])C(=O)O
InChI	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)

InChI Key

OHUNNGBOLPPURJ-UHFFFAOYSA-N

Smiles

OC(=O)CSc1c(cc(cc1)[N+](=O)[O-])C(=O)O

InChI

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)

Property Name	Value
Molecular Formula	C9H7N1O6S1
Molecular Weight	257.0
AlogP	1.47
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	117.74
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H7N1O6S1

Molecular Weight

257.0

AlogP

1.47

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

117.74

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	26759-50-2
NORMAN SUSDAT
FDA SRS	4Q5ME2JWQ6
PubChem	3015315
ChemSpider	2283479.0

Resources

Reference

CAS NUMBER

26759-50-2

NORMAN SUSDAT

FDA SRS

4Q5ME2JWQ6

PubChem

3015315

ChemSpider

2283479.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-((CARBOXYMETHYL)THIO)-5-NITROBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References