EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	JAHOBQDOBYFPTP-BCGUUQPLSA-J
Smiles	[Na+].[Na+].[Na+].[Na+].Cc1cc(N=Nc2c3cc(cc(c3ccc2S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)c(C)cc1N=Nc1ccc(Nc2nc(Cl)nc(N)n2)c2ccc(cc12)S(=O)(=O)O
InChI	InChI=1S/C31H24ClN9O12S4/c1-14-10-25(40-41-28-21-12-17(55(45,46)47)13-27(57(51,52)53)19(21)5-8-26(28)56(48,49)50)15(2)9-24(14)39-38-23-7-6-22(34-31-36-29(32)35-30(33)37-31)18-4-3-16(11-20(18)23)54(42,43)44/h3-13H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H3,33,34,35,36,37)/b39-38+,41-40?

InChI Key

JAHOBQDOBYFPTP-BCGUUQPLSA-J

Smiles

[Na+].[Na+].[Na+].[Na+].Cc1cc(N=Nc2c3cc(cc(c3ccc2S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)c(C)cc1N=Nc1ccc(Nc2nc(Cl)nc(N)n2)c2ccc(cc12)S(=O)(=O)O

InChI

InChI=1S/C31H24ClN9O12S4/c1-14-10-25(40-41-28-21-12-17(55(45,46)47)13-27(57(51,52)53)19(21)5-8-26(28)56(48,49)50)15(2)9-24(14)39-38-23-7-6-22(34-31-36-29(32)35-30(33)37-31)18-4-3-16(11-20(18)23)54(42,43)44/h3-13H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H3,33,34,35,36,37)/b39-38+,41-40?

Property Name	Value
Molecular Formula	C31H24Cl1N9O12S4
Molecular Weight	877.01
AlogP	6.42
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	10.0
Polar Surface Area	344.37
Heavy Atoms	57.0

Property Name

Value

Molecular Formula

C31H24Cl1N9O12S4

Molecular Weight

877.01

AlogP

6.42

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

10.0

Polar Surface Area

344.37

Heavy Atoms

57.0

Resources	Reference
CAS NUMBER	12236-93-0
NORMAN SUSDAT
ChemSpider	145516.0

Resources

Reference

CAS NUMBER

12236-93-0

NORMAN SUSDAT

ChemSpider

145516.0

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

C.I. REACTIVE BROWN 2

Structure

Physicochemical Descriptors

Cross References