EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID20889874

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID20889874


InChI Key	OPLVQYDZWCACHA-UHFFFAOYSA-K
Smiles	[K+].[K+].[K+].O=C(NC1=CC=C(NC(=O)C2=CC=C(N=NC3C(=O)N(N=C3C)C4=CC=C(C=C4)S(=O)(=O)[O-])C=C2)C(=C1)S(=O)(=O)[O-])C5=CC=C(N=NC6C(=O)N(N=C6C)C7=CC=C(C=C7)S(=O)(=O)[O-])C=C5
InChI	InChI=1/C40H32N10O13S3.3K/c1-22-35(39(53)49(47-22)29-12-16-31(17-13-29)64(55,56)57)45-43-26-7-3-24(4-8-26)37(51)41-28-11-20-33(34(21-28)66(61,62)63)42-38(52)25-5-9-27(10-6-25)44-46-36-23(2)48-50(40(36)54)30-14-18-32(19-15-30)65(58,59)60;;;/h3-21,35-36H,1-2H3,(H,41,51)(H,42,52)(H,55,56,57)(H,58,59,60)(H,61,62,63);;;/q;3*+1/p-3

InChI Key

OPLVQYDZWCACHA-UHFFFAOYSA-K

Smiles

[K+].[K+].[K+].O=C(NC1=CC=C(NC(=O)C2=CC=C(N=NC3C(=O)N(N=C3C)C4=CC=C(C=C4)S(=O)(=O)[O-])C=C2)C(=C1)S(=O)(=O)[O-])C5=CC=C(N=NC6C(=O)N(N=C6C)C7=CC=C(C=C7)S(=O)(=O)[O-])C=C5

InChI

InChI=1/C40H32N10O13S3.3K/c1-22-35(39(53)49(47-22)29-12-16-31(17-13-29)64(55,56)57)45-43-26-7-3-24(4-8-26)37(51)41-28-11-20-33(34(21-28)66(61,62)63)42-38(52)25-5-9-27(10-6-25)44-46-36-23(2)48-50(40(36)54)30-14-18-32(19-15-30)65(58,59)60;;;/h3-21,35-36H,1-2H3,(H,41,51)(H,42,52)(H,55,56,57)(H,58,59,60)(H,61,62,63);;;/q;3*+1/p-3

Property Name	Value
Molecular Formula	C40H32N10O13S3
Molecular Weight	1070.0
AlogP	-4.33
Hydrogen Bond Acceptor	19.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	344.58
Heavy Atoms	69.0

Property Name

Value

Molecular Formula

C40H32N10O13S3

Molecular Weight

1070.0

AlogP

-4.33

Hydrogen Bond Acceptor

19.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

344.58

Heavy Atoms

69.0

Resources	Reference
CAS NUMBER	67875-09-6
NORMAN SUSDAT
PubChem	171947

Resources

Reference

CAS NUMBER

67875-09-6

NORMAN SUSDAT

PubChem

171947

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

TRIPOTASSIUM 2,5-BIS[4-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]AZO]BENZAMIDO]BENZENESULPHONATE

Structure

Physicochemical Descriptors

Cross References