EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KWW71T2ANC
EPA CompTox	DTXSID9058155

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KWW71T2ANC

EPA CompTox

DTXSID9058155


InChI Key	IXJOSTZEBSTPAG-UHFFFAOYSA-N
Smiles	CNC(=O)Sc1ccc(OS(=O)(=O)C)cc1
InChI	InChI=1S/C9H11NO4S2/c1-10-9(11)15-8-5-3-7(4-6-8)14-16(2,12)13/h3-6H,1-2H3,(H,10,11)

InChI Key

IXJOSTZEBSTPAG-UHFFFAOYSA-N

Smiles

CNC(=O)Sc1ccc(OS(=O)(=O)C)cc1

InChI

InChI=1S/C9H11NO4S2/c1-10-9(11)15-8-5-3-7(4-6-8)14-16(2,12)13/h3-6H,1-2H3,(H,10,11)

Property Name	Value
Molecular Formula	C9H11N1O4S2
Molecular Weight	261.01
AlogP	1.66
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	75.96
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H11N1O4S2

Molecular Weight

261.01

AlogP

1.66

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

75.96

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	66952-49-6
NORMAN SUSDAT
FDA SRS	KWW71T2ANC
PubChem	93362
ChemSpider	84287.0

Resources

Reference

CAS NUMBER

66952-49-6

NORMAN SUSDAT

FDA SRS

KWW71T2ANC

PubChem

93362

ChemSpider

84287.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

METHASULFOCARB

Structure

Physicochemical Descriptors

Cross References