EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00229375

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00229375


InChI Key	KTAOIBPHDVTOGV-UHFFFAOYSA-N
Smiles	Nc1cc(c(Nc2c(c3c(cc2)N=c2c(Cl)c4Oc5c(ccc(Nc6c(cc(N)c(c6)S(=O)(=O)O)S(=O)(=O)O)c5S(=O)(=O)O)N=c4c(Cl)c2O3)S(=O)(=O)O)cc1S(=O)(=O)O)S(=O)(=O)O
InChI	InChI=1S/C30H20Cl2N6O20S6/c31-21-23-27(57-25-11(37-23)1-3-13(29(25)63(51,52)53)35-15-7-17(59(39,40)41)9(33)5-19(15)61(45,46)47)22(32)24-28(21)58-26-12(38-24)2-4-14(30(26)64(54,55)56)36-16-8-18(60(42,43)44)10(34)6-20(16)62(48,49)50/h1-8,35-36H,33-34H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)

InChI Key

KTAOIBPHDVTOGV-UHFFFAOYSA-N

Smiles

Nc1cc(c(Nc2c(c3c(cc2)N=c2c(Cl)c4Oc5c(ccc(Nc6c(cc(N)c(c6)S(=O)(=O)O)S(=O)(=O)O)c5S(=O)(=O)O)N=c4c(Cl)c2O3)S(=O)(=O)O)cc1S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C30H20Cl2N6O20S6/c31-21-23-27(57-25-11(37-23)1-3-13(29(25)63(51,52)53)35-15-7-17(59(39,40)41)9(33)5-19(15)61(45,46)47)22(32)24-28(21)58-26-12(38-24)2-4-14(30(26)64(54,55)56)36-16-8-18(60(42,43)44)10(34)6-20(16)62(48,49)50/h1-8,35-36H,33-34H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)

Property Name	Value
Molecular Formula	C30H20Cl2N6O20S6
Molecular Weight	1045.84
AlogP	3.24
Hydrogen Bond Acceptor	20.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	10.0
Polar Surface Area	445.5
Heavy Atoms	64.0

Property Name

Value

Molecular Formula

C30H20Cl2N6O20S6

Molecular Weight

1045.84

AlogP

3.24

Hydrogen Bond Acceptor

20.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

10.0

Polar Surface Area

445.5

Heavy Atoms

64.0

Resources	Reference
CAS NUMBER	78925-22-1
NORMAN SUSDAT
PubChem	53471952
ChemSpider	21163260.0

Resources

Reference

CAS NUMBER

78925-22-1

NORMAN SUSDAT

PubChem

53471952

ChemSpider

21163260.0

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

3,10-BIS((4-AMINO-2,5-DISULPHOPHENYL)AMINO)-6,13-DICHLOROTRIPHENODIOXAZINE-4,11-DISULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References