EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID50234873

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID50234873


InChI Key	BDTKYWIRNJPSPQ-UHFFFAOYSA-K
Smiles	[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=2C(=CC(N=NC=3C=C(OC)C(=CC3C)NC=4N=C(Cl)N=C(Cl)N4)=CC2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]
InChI	InChI=1/C21H16Cl2N6O10S3.3Na/c1-9-3-15(24-21-26-19(22)25-20(23)27-21)16(39-2)8-14(9)29-28-10-4-12-13(17(5-10)41(33,34)35)6-11(40(30,31)32)7-18(12)42(36,37)38;;;/h3-8H,1-2H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,24,25,26,27);;;/q;3*+1/p-3

InChI Key

BDTKYWIRNJPSPQ-UHFFFAOYSA-K

Smiles

[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=2C(=CC(N=NC=3C=C(OC)C(=CC3C)NC=4N=C(Cl)N=C(Cl)N4)=CC2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]

InChI

InChI=1/C21H16Cl2N6O10S3.3Na/c1-9-3-15(24-21-26-19(22)25-20(23)27-21)16(39-2)8-14(9)29-28-10-4-12-13(17(5-10)41(33,34)35)6-11(40(30,31)32)7-18(12)42(36,37)38;;;/h3-8H,1-2H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,24,25,26,27);;;/q;3*+1/p-3

Property Name	Value
Molecular Formula	C21H16Cl2N6O10S3
Molecular Weight	743.89
AlogP	-6.05
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	259.48
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C21H16Cl2N6O10S3

Molecular Weight

743.89

AlogP

-6.05

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

259.48

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	85631-80-7
NORMAN SUSDAT
PubChem	11970972

Resources

Reference

CAS NUMBER

85631-80-7

NORMAN SUSDAT

PubChem

11970972

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 7-[[4-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-5-METHOXY-2-METHYLPHENYL]AZO]NAPHTHALENE-1,3,5-TRISULPHONATE

Structure

Physicochemical Descriptors

Cross References