EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40195469

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40195469


InChI Key	LKJYEFYOHSCHFC-UHFFFAOYSA-N
Smiles	Nc1c(cc(Nc2c(c3c(cc2)N=c2c(Cl)c4Oc5c(ccc(Nc6cc(c(N)cc6)S(=O)(=O)O)c5S(=O)(=O)O)N=c4c(Cl)c2O3)S(=O)(=O)O)cc1)S(=O)(=O)O
InChI	InChI=1S/C30H20Cl2N6O14S4/c31-21-24-28(52-26-16(38-24)6-8-18(30(26)56(48,49)50)36-12-2-4-14(34)20(10-12)54(42,43)44)22(32)23-27(21)51-25-15(37-23)5-7-17(29(25)55(45,46)47)35-11-1-3-13(33)19(9-11)53(39,40)41/h1-10,35-36H,33-34H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)

InChI Key

LKJYEFYOHSCHFC-UHFFFAOYSA-N

Smiles

Nc1c(cc(Nc2c(c3c(cc2)N=c2c(Cl)c4Oc5c(ccc(Nc6cc(c(N)cc6)S(=O)(=O)O)c5S(=O)(=O)O)N=c4c(Cl)c2O3)S(=O)(=O)O)cc1)S(=O)(=O)O

InChI

InChI=1S/C30H20Cl2N6O14S4/c31-21-24-28(52-26-16(38-24)6-8-18(30(26)56(48,49)50)36-12-2-4-14(34)20(10-12)54(42,43)44)22(32)23-27(21)51-25-15(37-23)5-7-17(29(25)55(45,46)47)35-11-1-3-13(33)19(9-11)53(39,40)41/h1-10,35-36H,33-34H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)

Property Name	Value
Molecular Formula	C30H20Cl2N6O14S4
Molecular Weight	885.93
AlogP	4.75
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	8.0
Polar Surface Area	336.76
Heavy Atoms	56.0

Property Name

Value

Molecular Formula

C30H20Cl2N6O14S4

Molecular Weight

885.93

AlogP

4.75

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

8.0

Polar Surface Area

336.76

Heavy Atoms

56.0

Resources	Reference
CAS NUMBER	42783-21-1
NORMAN SUSDAT
PubChem	11029315
ChemSpider	9204490.0

Resources

Reference

CAS NUMBER

42783-21-1

NORMAN SUSDAT

PubChem

11029315

ChemSpider

9204490.0

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-3-SULPHOPHENYL)AMINO)-6,13-DICHLOROTRIPHENODIOXAZINE-4,11-DISULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References