EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID501140086

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID501140086


InChI Key	DAMDOSAXJSLBLI-UHFFFAOYSA-N
Smiles	ClS(=O)(=O)c1ccc2[nH]c3cc4c(cc3c(=O)c2c1)[nH]c1ccc(cc1c4=O)S(Cl)(=O)=O
InChI	InChI=1S/C20H10Cl2N2O6S2/c21-31(27,28)9-1-3-15-11(5-9)19(25)13-8-18-14(7-17(13)23-15)20(26)12-6-10(32(22,29)30)2-4-16(12)24-18/h1-8H,(H,23,25)(H,24,26)

InChI Key

DAMDOSAXJSLBLI-UHFFFAOYSA-N

Smiles

ClS(=O)(=O)c1ccc2[nH]c3cc4c(cc3c(=O)c2c1)[nH]c1ccc(cc1c4=O)S(Cl)(=O)=O

InChI

InChI=1S/C20H10Cl2N2O6S2/c21-31(27,28)9-1-3-15-11(5-9)19(25)13-8-18-14(7-17(13)23-15)20(26)12-6-10(32(22,29)30)2-4-16(12)24-18/h1-8H,(H,23,25)(H,24,26)

Property Name	Value
Molecular Formula	C20H10Cl2N2O6S2
Molecular Weight	507.94
AlogP	3.53
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	134.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C20H10Cl2N2O6S2

Molecular Weight

507.94

AlogP

3.53

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

134.0

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	483965-67-9
NORMAN SUSDAT
PubChem	92030575
ChemSpider	23351210.0

Resources

Reference

CAS NUMBER

483965-67-9

NORMAN SUSDAT

PubChem

92030575

ChemSpider

23351210.0

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

5,7,12,14-TETRAHYDRO-7,14-DIOXOQUINO[2,3-B]ACRIDINE-2,9-DISULFONYL DICHLORIDE

Structure

Physicochemical Descriptors

Cross References