EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1070274

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1070274


InChI Key	IVOQXPVUAZBANB-UHFFFAOYSA-N
Smiles	O=S(=O)(O)C1=CC=2C=C(C(N=NC3=CC=C4C(C=CC=C4S(=O)(=O)O)=C3S(=O)(=O)O)=C(O)C2C(=C1)NC5=NC(Cl)=NC(=N5)N(CCS(=O)(=O)CCCl)CCS(=O)(=O)CCCl)S(=O)(=O)O
InChI	InChI=1/C31H30Cl3N7O17S6/c32-6-10-59(43,44)12-8-41(9-13-60(45,46)11-7-33)31-37-29(34)36-30(38-31)35-22-16-18(61(47,48)49)14-17-15-24(63(53,54)55)26(27(42)25(17)22)40-39-21-5-4-19-20(28(21)64(56,57)58)2-1-3-23(19)62(50,51)52/h1-5,14-16,42H,6-13H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,35,36,37,38)

InChI Key

IVOQXPVUAZBANB-UHFFFAOYSA-N

Smiles

O=S(=O)(O)C1=CC=2C=C(C(N=NC3=CC=C4C(C=CC=C4S(=O)(=O)O)=C3S(=O)(=O)O)=C(O)C2C(=C1)NC5=NC(Cl)=NC(=N5)N(CCS(=O)(=O)CCCl)CCS(=O)(=O)CCCl)S(=O)(=O)O

InChI

InChI=1/C31H30Cl3N7O17S6/c32-6-10-59(43,44)12-8-41(9-13-60(45,46)11-7-33)31-37-29(34)36-30(38-31)35-22-16-18(61(47,48)49)14-17-15-24(63(53,54)55)26(27(42)25(17)22)40-39-21-5-4-19-20(28(21)64(56,57)58)2-1-3-23(19)62(50,51)52/h1-5,14-16,42H,6-13H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,35,36,37,38)

Property Name	Value
Molecular Formula	C31H30Cl3N7O17S6
Molecular Weight	1068.91
AlogP	3.22
Hydrogen Bond Acceptor	19.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	18.0
Polar Surface Area	387.88
Heavy Atoms	64.0

Property Name

Value

Molecular Formula

C31H30Cl3N7O17S6

Molecular Weight

1068.91

AlogP

3.22

Hydrogen Bond Acceptor

19.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

18.0

Polar Surface Area

387.88

Heavy Atoms

64.0

Resources	Reference
CAS NUMBER	65180-62-3
NORMAN SUSDAT
PubChem	163479

Resources

Reference

CAS NUMBER

65180-62-3

NORMAN SUSDAT

PubChem

163479

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

2-[[8-[[4-[BIS[2-[(2-CHLOROETHYL)SULPHONYL]ETHYL]AMINO]-6-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]-1-HYDROXY-3,6-DISULPHO-2-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References