EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID00890483

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID00890483


InChI Key	YZHFTMIJERDUSS-UHFFFAOYSA-L
Smiles	[Na+].[Na+].NC1=NC(NC2=CC(=C(C=CC3=C(C=C(NC4=NC(=NC(N)=N4)N4CCOCC4)C=C3)S([O-])(=O)=O)C=C2)S([O-])(=O)=O)=NC(=N1)N1CCOCC1
InChI	InChI=1S/C28H32N12O8S2.2Na/c29-23-33-25(37-27(35-23)39-7-11-47-12-8-39)31-19-5-3-17(21(15-19)49(41,42)43)1-2-18-4-6-20(16-22(18)50(44,45)46)32-26-34-24(30)36-28(38-26)40-9-13-48-14-10-40;;/h1-6,15-16H,7-14H2,(H,41,42,43)(H,44,45,46)(H3,29,31,33,35,37)(H3,30,32,34,36,38);;/q;2*+1/p-2

InChI Key

YZHFTMIJERDUSS-UHFFFAOYSA-L

Smiles

[Na+].[Na+].NC1=NC(NC2=CC(=C(C=CC3=C(C=C(NC4=NC(=NC(N)=N4)N4CCOCC4)C=C3)S([O-])(=O)=O)C=C2)S([O-])(=O)=O)=NC(=N1)N1CCOCC1

InChI

InChI=1S/C28H32N12O8S2.2Na/c29-23-33-25(37-27(35-23)39-7-11-47-12-8-39)31-19-5-3-17(21(15-19)49(41,42)43)1-2-18-4-6-20(16-22(18)50(44,45)46)32-26-34-24(30)36-28(38-26)40-9-13-48-14-10-40;;/h1-6,15-16H,7-14H2,(H,41,42,43)(H,44,45,46)(H3,29,31,33,35,37)(H3,30,32,34,36,38);;/q;2*+1/p-2

Property Name	Value
Molecular Formula	C28H30N12Na2O8S2
Molecular Weight	772.15
AlogP	-7.13
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	300.7
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C28H30N12Na2O8S2

Molecular Weight

772.15

AlogP

-7.13

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

300.7

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	457883-29-3
NORMAN SUSDAT
PubChem	76779455

Resources

Reference

CAS NUMBER

457883-29-3

NORMAN SUSDAT

PubChem

76779455

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

4,4'-BIS[(4-AMINO-6-MORPHOLINO-S-TRIAZIN-2-YL)AMINO]-2,2'-STILBENEDISULPHONIC ACID, DISODIUM SALT

Structure

Physicochemical Descriptors

Cross References