EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Salt-form


InChI Key	JVWFJQBGRJXMOM-UHFFFAOYSA-K
Smiles	[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2C(=O)N(N=C2C)C3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)[O-])=C(C=C1Cl)S(=O)(=O)[O-]
InChI	InChI=1/C19H17ClN4O12S3.3Na/c1-10-17(22-21-15-8-13(19(26)27)14(20)9-16(15)38(30,31)32)18(25)24(23-10)11-2-4-12(5-3-11)37(28,29)7-6-36-39(33,34)35;;;/h2-5,8-9,17H,6-7H2,1H3,(H,26,27)(H,30,31,32)(H,33,34,35);;;/q;3*+1/p-3

InChI Key

JVWFJQBGRJXMOM-UHFFFAOYSA-K

Smiles

[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2C(=O)N(N=C2C)C3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)[O-])=C(C=C1Cl)S(=O)(=O)[O-]

InChI

InChI=1/C19H17ClN4O12S3.3Na/c1-10-17(22-21-15-8-13(19(26)27)14(20)9-16(15)38(30,31)32)18(25)24(23-10)11-2-4-12(5-3-11)37(28,29)7-6-36-39(33,34)35;;;/h2-5,8-9,17H,6-7H2,1H3,(H,26,27)(H,30,31,32)(H,33,34,35);;;/q;3*+1/p-3

Property Name	Value
Molecular Formula	C19H17ClN4O12S3
Molecular Weight	689.92
AlogP	-9.25
Hydrogen Bond Acceptor	15.0
Number of Rotational Bond	10.0
Polar Surface Area	255.29
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C19H17ClN4O12S3

Molecular Weight

689.92

AlogP

-9.25

Hydrogen Bond Acceptor

15.0

Number of Rotational Bond

10.0

Polar Surface Area

255.29

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	12769-09-4
NORMAN SUSDAT
PubChem	159525

Resources

Reference

CAS NUMBER

12769-09-4

NORMAN SUSDAT

PubChem

159525

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TRISODIUM 2-CHLORO-5-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-[4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]-1H-PYRAZOL-4-YL]AZO]-4-SULPHONATOBENZOATE

Structure

Physicochemical Descriptors

Cross References