EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID9036804

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID9036804


InChI Key	CVJSWNBRXDCNDI-UHFFFAOYSA-J
Smiles	[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(C1)=CC(=C(N)C2N=NC3=CC=C(C=C3Cl)C4=CC=C(N=NC=5C(N)=C(C=C6C=C(C=CC65)S(=O)(=O)[O-])S(=O)(=O)[O-])C(Cl)=C4)S(=O)(=O)[O-]
InChI	InChI=1/C32H22Cl2N6O12S4.4Na/c33-23-11-15(1-7-25(23)37-39-31-21-5-3-19(53(41,42)43)9-17(21)13-27(29(31)35)55(47,48)49)16-2-8-26(24(34)12-16)38-40-32-22-6-4-20(54(44,45)46)10-18(22)14-28(30(32)36)56(50,51)52;;;;/h1-14H,35-36H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4

InChI Key

CVJSWNBRXDCNDI-UHFFFAOYSA-J

Smiles

[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(C1)=CC(=C(N)C2N=NC3=CC=C(C=C3Cl)C4=CC=C(N=NC=5C(N)=C(C=C6C=C(C=CC65)S(=O)(=O)[O-])S(=O)(=O)[O-])C(Cl)=C4)S(=O)(=O)[O-]

InChI

InChI=1/C32H22Cl2N6O12S4.4Na/c33-23-11-15(1-7-25(23)37-39-31-21-5-3-19(53(41,42)43)9-17(21)13-27(29(31)35)55(47,48)49)16-2-8-26(24(34)12-16)38-40-32-22-6-4-20(54(44,45)46)10-18(22)14-28(30(32)36)56(50,51)52;;;;/h1-14H,35-36H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4

Property Name	Value
Molecular Formula	C32H22Cl2N6O12S4
Molecular Weight	967.88
AlogP	-5.41
Hydrogen Bond Acceptor	18.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	330.28
Heavy Atoms	60.0

Property Name

Value

Molecular Formula

C32H22Cl2N6O12S4

Molecular Weight

967.88

AlogP

-5.41

Hydrogen Bond Acceptor

18.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

330.28

Heavy Atoms

60.0

Resources	Reference
CAS NUMBER	6548-29-4
NORMAN SUSDAT
PubChem	81034

Resources

Reference

CAS NUMBER

6548-29-4

NORMAN SUSDAT

PubChem

81034

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

TETRASODIUM 4,4'-[(3,3'-DICHLORO[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[3-AMINONAPHTHALENE-2,7-DISULPHONATE]

Structure

Physicochemical Descriptors

Cross References