EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W5E840UV9P
EPA CompTox	DTXSID2057782

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W5E840UV9P

EPA CompTox

DTXSID2057782


InChI Key	DZQVFHSCSRACSX-UHFFFAOYSA-N
Smiles	Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1
InChI	InChI=1S/C11H12N4O2S/c1-8-6-13-11(14-7-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)

InChI Key

DZQVFHSCSRACSX-UHFFFAOYSA-N

Smiles

Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1

InChI

InChI=1S/C11H12N4O2S/c1-8-6-13-11(14-7-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)

Property Name	Value
Molecular Formula	C11H12N4O2S1
Molecular Weight	264.07
AlogP	1.17
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	97.97
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C11H12N4O2S1

Molecular Weight

264.07

AlogP

1.17

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

97.97

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	599-88-2
NORMAN SUSDAT
FDA SRS	W5E840UV9P
PubChem	68933
ChemSpider	62158.0

Resources

Reference

CAS NUMBER

599-88-2

NORMAN SUSDAT

FDA SRS

W5E840UV9P

PubChem

68933

ChemSpider

62158.0

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

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Structure

Physicochemical Descriptors

Cross References