EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID70890157

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID70890157


InChI Key	PXMNLPKAEVUAHS-UHFFFAOYSA-K
Smiles	[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=2C(=CC(N=NC3=CC=C(C=C3)NC=4N=C(Cl)N=C(Cl)C4)=CC2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]
InChI	InChI=1/C20H13Cl2N5O9S3.3Na/c21-18-9-19(25-20(22)24-18)23-10-1-3-11(4-2-10)26-27-12-5-14-15(16(6-12)38(31,32)33)7-13(37(28,29)30)8-17(14)39(34,35)36;;;/h1-9H,(H,23,24,25)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;/q;3*+1/p-3

InChI Key

PXMNLPKAEVUAHS-UHFFFAOYSA-K

Smiles

[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=2C(=CC(N=NC3=CC=C(C=C3)NC=4N=C(Cl)N=C(Cl)C4)=CC2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]

InChI

InChI=1/C20H13Cl2N5O9S3.3Na/c21-18-9-19(25-20(22)24-18)23-10-1-3-11(4-2-10)26-27-12-5-14-15(16(6-12)38(31,32)33)7-13(37(28,29)30)8-17(14)39(34,35)36;;;/h1-9H,(H,23,24,25)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;/q;3*+1/p-3

Property Name	Value
Molecular Formula	C20H13Cl2N5O9S3
Molecular Weight	698.87
AlogP	-5.18
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	234.13
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C20H13Cl2N5O9S3

Molecular Weight

698.87

AlogP

-5.18

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

234.13

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	71720-92-8
NORMAN SUSDAT
PubChem	172882

Resources

Reference

CAS NUMBER

71720-92-8

NORMAN SUSDAT

PubChem

172882

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...

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Last update: Monday, 3 November 2025

TRISODIUM 7-[[4-[(2,6-DICHLORO-4-PYRIMIDINYL)AMINO]PHENYL]AZO]NAPHTHALENE-1,3,5-TRISULPHONATE

Structure

Physicochemical Descriptors

Cross References