EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	99955Q89LT
EPA CompTox	DTXSID40890104

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

99955Q89LT

EPA CompTox

DTXSID40890104


InChI Key	JUNRGNKPIKIXLL-BGBYJAETSA-L
Smiles	[Na+].[Na+].CCn1c(O)c(N=Nc2c(cc(c(Nc3nc(Cl)nc(Cl)n3)c2)S(=O)(=O)O)S(=O)(=O)O)c(C)c(C(=O)N)c1=O
InChI	InChI=1S/C18H16Cl2N8O9S2/c1-3-28-14(30)11(13(21)29)6(2)12(15(28)31)27-26-8-4-7(22-18-24-16(19)23-17(20)25-18)9(38(32,33)34)5-10(8)39(35,36)37/h4-5,31H,3H2,1-2H3,(H2,21,29)(H,32,33,34)(H,35,36,37)(H,22,23,24,25)/b27-26+

InChI Key

JUNRGNKPIKIXLL-BGBYJAETSA-L

Smiles

[Na+].[Na+].CCn1c(O)c(N=Nc2c(cc(c(Nc3nc(Cl)nc(Cl)n3)c2)S(=O)(=O)O)S(=O)(=O)O)c(C)c(C(=O)N)c1=O

InChI

InChI=1S/C18H16Cl2N8O9S2/c1-3-28-14(30)11(13(21)29)6(2)12(15(28)31)27-26-8-4-7(22-18-24-16(19)23-17(20)25-18)9(38(32,33)34)5-10(8)39(35,36)37/h4-5,31H,3H2,1-2H3,(H2,21,29)(H,32,33,34)(H,35,36,37)(H,22,23,24,25)/b27-26+

Property Name	Value
Molecular Formula	C18H16Cl2N8O9S2
Molecular Weight	621.99
AlogP	2.33
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	273.7
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C18H16Cl2N8O9S2

Molecular Weight

621.99

AlogP

2.33

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

273.7

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	70865-29-1
NORMAN SUSDAT
FDA SRS	99955Q89LT
PubChem	9576770
ChemSpider	7851211.0

Resources

Reference

CAS NUMBER

70865-29-1

NORMAN SUSDAT

FDA SRS

99955Q89LT

PubChem

9576770

ChemSpider

7851211.0

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 YELLOW 86

Structure

Physicochemical Descriptors

Cross References