EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID80889431

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID80889431


InChI Key	XDBZPHDFHYZHNG-UHFFFAOYSA-L
Smiles	[Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Nc1cc(cc2c1C(=O)/C(=N/Nc1c(Oc3ccccc3)ccc(Cl)c1)/C(=C2)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI	InChI=1S/C29H22ClN3O10S3/c1-17-7-10-21(11-8-17)44(35,36)33-24-16-22(45(37,38)39)13-18-14-26(46(40,41)42)28(29(34)27(18)24)32-31-23-15-19(30)9-12-25(23)43-20-5-3-2-4-6-20/h2-16,31,33H,1H3,(H,37,38,39)(H,40,41,42)/b32-28+

InChI Key

XDBZPHDFHYZHNG-UHFFFAOYSA-L

Smiles

[Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Nc1cc(cc2c1C(=O)/C(=N/Nc1c(Oc3ccccc3)ccc(Cl)c1)/C(=C2)S(=O)(=O)[O-])S(=O)(=O)[O-]

InChI

InChI=1S/C29H22ClN3O10S3/c1-17-7-10-21(11-8-17)44(35,36)33-24-16-22(45(37,38)39)13-18-14-26(46(40,41)42)28(29(34)27(18)24)32-31-23-15-19(30)9-12-25(23)43-20-5-3-2-4-6-20/h2-16,31,33H,1H3,(H,37,38,39)(H,40,41,42)/b32-28+

Property Name	Value
Molecular Formula	C29H22Cl1N3O10S3
Molecular Weight	703.02
AlogP	5.38
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	205.6
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C29H22Cl1N3O10S3

Molecular Weight

703.02

AlogP

5.38

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

205.6

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	6416-66-6
NORMAN SUSDAT
PubChem	101586678
ChemSpider	21172455.0

Resources

Reference

CAS NUMBER

6416-66-6

NORMAN SUSDAT

PubChem

101586678

ChemSpider

21172455.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2,7-NAPHTHALENEDISULFONIC ACID, 3-[2-(5-CHLORO-2-PHENOXYPHENYL)DIAZENYL]-4-HYDROXY-5-[[(4-METHYLPHENYL)SULFONYL]AMINO]-, SODIUM SALT (1:2)

Structure

Physicochemical Descriptors

Cross References