EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WPW4PS2RJE
EPA CompTox	DTXSID30182505

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WPW4PS2RJE

EPA CompTox

DTXSID30182505


InChI Key	YXIFYSPDGDPJEM-UHFFFAOYSA-N
Smiles	CCS(=O)(=O)c1cc(Nc2cc(Cl)ccc2)c2C(=O)c3c(cccc3)C(=O)c2c1N
InChI	InChI=1S/C22H17ClN2O4S/c1-2-30(28,29)17-11-16(25-13-7-5-6-12(23)10-13)18-19(20(17)24)22(27)15-9-4-3-8-14(15)21(18)26/h3-11,25H,2,24H2,1H3

InChI Key

YXIFYSPDGDPJEM-UHFFFAOYSA-N

Smiles

CCS(=O)(=O)c1cc(Nc2cc(Cl)ccc2)c2C(=O)c3c(cccc3)C(=O)c2c1N

InChI

InChI=1S/C22H17ClN2O4S/c1-2-30(28,29)17-11-16(25-13-7-5-6-12(23)10-13)18-19(20(17)24)22(27)15-9-4-3-8-14(15)21(18)26/h3-11,25H,2,24H2,1H3

Property Name	Value
Molecular Formula	C22H17Cl1N2O4S1
Molecular Weight	440.06
AlogP	4.23
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	106.33
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H17Cl1N2O4S1

Molecular Weight

440.06

AlogP

4.23

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

106.33

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	28252-15-5
NORMAN SUSDAT
FDA SRS	WPW4PS2RJE
PubChem	119905
ChemSpider	107058.0

Resources

Reference

CAS NUMBER

28252-15-5

NORMAN SUSDAT

FDA SRS

WPW4PS2RJE

PubChem

119905

ChemSpider

107058.0

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

1-AMINO-4-((3-CHLOROPHENYL)AMINO)-2-(ETHYLSULPHONYL)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References