EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00172115

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00172115


InChI Key	TUYZCJKTGCNVOA-UHFFFAOYSA-N
Smiles	Nc1cc(c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(N)c(c2)S(=O)(=O)O)cc1)S(=O)(=O)O
InChI	InChI=1S/C20H15N3O8S2/c21-9-5-6-12(14(7-9)32(26,27)28)23-13-8-15(33(29,30)31)18(22)17-16(13)19(24)10-3-1-2-4-11(10)20(17)25/h1-8,23H,21-22H2,(H,26,27,28)(H,29,30,31)

InChI Key

TUYZCJKTGCNVOA-UHFFFAOYSA-N

Smiles

Nc1cc(c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(N)c(c2)S(=O)(=O)O)cc1)S(=O)(=O)O

InChI

InChI=1S/C20H15N3O8S2/c21-9-5-6-12(14(7-9)32(26,27)28)23-13-8-15(33(29,30)31)18(22)17-16(13)19(24)10-3-1-2-4-11(10)20(17)25/h1-8,23H,21-22H2,(H,26,27,28)(H,29,30,31)

Property Name	Value
Molecular Formula	C20H15N3O8S2
Molecular Weight	489.03
AlogP	1.86
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	206.95
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C20H15N3O8S2

Molecular Weight

489.03

AlogP

1.86

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

206.95

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	18791-01-0
NORMAN SUSDAT
PubChem	87791
ChemSpider	79203.0

Resources

Reference

CAS NUMBER

18791-01-0

NORMAN SUSDAT

PubChem

87791

ChemSpider

79203.0

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

1-AMINO-4-(4-AMINO-2-SULPHOANILINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References