EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID70890455

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID70890455


InChI Key	YZBBSFQXWRJDPR-UHFFFAOYSA-L
Smiles	[Na+].[Na+].CC(=O)NC1=C(C=CC(NC2=NC(=NC(NC3=CC(NC(C)=O)=C(C=C3)N=NC3=CC=CC(=C3)S([O-])(=O)=O)=N2)N2CCOCC2)=C1)N=NC1=CC=CC(=C1)S([O-])(=O)=O
InChI	InChI=1S/C35H34N12O9S2.2Na/c1-21(48)36-31-19-23(9-11-29(31)45-43-25-5-3-7-27(17-25)57(50,51)52)38-33-40-34(42-35(41-33)47-13-15-56-16-14-47)39-24-10-12-30(32(20-24)37-22(2)49)46-44-26-6-4-8-28(18-26)58(53,54)55;;/h3-12,17-20H,13-16H2,1-2H3,(H,36,48)(H,37,49)(H,50,51,52)(H,53,54,55)(H2,38,39,40,41,42);;/q;2*+1/p-2

InChI Key

YZBBSFQXWRJDPR-UHFFFAOYSA-L

Smiles

[Na+].[Na+].CC(=O)NC1=C(C=CC(NC2=NC(=NC(NC3=CC(NC(C)=O)=C(C=C3)N=NC3=CC=CC(=C3)S([O-])(=O)=O)=N2)N2CCOCC2)=C1)N=NC1=CC=CC(=C1)S([O-])(=O)=O

InChI

InChI=1S/C35H34N12O9S2.2Na/c1-21(48)36-31-19-23(9-11-29(31)45-43-25-5-3-7-27(17-25)57(50,51)52)38-33-40-34(42-35(41-33)47-13-15-56-16-14-47)39-24-10-12-30(32(20-24)37-22(2)49)46-44-26-6-4-8-28(18-26)58(53,54)55;;/h3-12,17-20H,13-16H2,1-2H3,(H,36,48)(H,37,49)(H,50,51,52)(H,53,54,55)(H2,38,39,40,41,42);;/q;2*+1/p-2

Property Name	Value
Molecular Formula	C35H32N12Na2O9S2
Molecular Weight	874.17
AlogP	-1.81
Hydrogen Bond Acceptor	17.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	11.0
Polar Surface Area	310.68
Heavy Atoms	60.0

Property Name

Value

Molecular Formula

C35H32N12Na2O9S2

Molecular Weight

874.17

AlogP

-1.81

Hydrogen Bond Acceptor

17.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

11.0

Polar Surface Area

310.68

Heavy Atoms

60.0

Resources	Reference
CAS NUMBER	130201-55-7
NORMAN SUSDAT
PubChem	138395912

Resources

Reference

CAS NUMBER

130201-55-7

NORMAN SUSDAT

PubChem

138395912

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

BENZENE SULFONIC ACID, 3.3'-[[6-(4-MORPHOLINYL)-1.3.5-TRIA- ZINE-2.4-DIYL]BIS[IMINO[2-(ACETYLAMINO)-4.1-PHENYLENE]- AZO]]BIS-, DISODIUM SALT

Structure

Physicochemical Descriptors

Cross References