EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P78D9P90C0
EPA CompTox	DTXSID9045265

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P78D9P90C0

EPA CompTox

DTXSID9045265


InChI Key	XOXHILFPRYWFOD-UHFFFAOYSA-N
Smiles	c1cc(ccc1N)S(=O)(=O)Nc2ccc(nn2)Cl
InChI	InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)

InChI Key

XOXHILFPRYWFOD-UHFFFAOYSA-N

Smiles

c1cc(ccc1N)S(=O)(=O)Nc2ccc(nn2)Cl

InChI

InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)

Property Name	Value
Molecular Formula	C10H9Cl1N4O2S1
Molecular Weight	284.01
AlogP	1.51
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

C10H9Cl1N4O2S1

Molecular Weight

284.01

AlogP

1.51

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	80-32-0
NORMAN SUSDAT
FDA SRS	P78D9P90C0
PubChem	6634
ChemSpider	6382.0

Resources

Reference

CAS NUMBER

80-32-0

NORMAN SUSDAT

FDA SRS

P78D9P90C0

PubChem

6634

ChemSpider

6382.0

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

SULFACHLOROPYRIDAZINE

Structure

Physicochemical Descriptors

Cross References