EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60199843

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60199843


InChI Key	TWDGNKWWKCGFNH-UHFFFAOYSA-N
Smiles	CNS(=O)(=O)c1cc(C(=O)O)c(OC)cc1
InChI	InChI=1S/C9H11NO5S/c1-10-16(13,14)6-3-4-8(15-2)7(5-6)9(11)12/h3-5,10H,1-2H3,(H,11,12)

InChI Key

TWDGNKWWKCGFNH-UHFFFAOYSA-N

Smiles

CNS(=O)(=O)c1cc(C(=O)O)c(OC)cc1

InChI

InChI=1S/C9H11NO5S/c1-10-16(13,14)6-3-4-8(15-2)7(5-6)9(11)12/h3-5,10H,1-2H3,(H,11,12)

Property Name	Value
Molecular Formula	C9H11N1O5S1
Molecular Weight	245.04
AlogP	0.3
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	92.7
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H11N1O5S1

Molecular Weight

245.04

AlogP

0.3

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

92.7

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	51887-56-0
NORMAN SUSDAT
PubChem	104001
ChemSpider	90859.0

Resources

Reference

CAS NUMBER

51887-56-0

NORMAN SUSDAT

PubChem

104001

ChemSpider

90859.0

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...

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Last update: Monday, 3 November 2025

2-METHOXY-5-((METHYLAMINO)SULPHONYL)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References