EcoDrugPlus


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

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form


InChI Key	WXFPJWPODOCUDI-FHJHGPAASA-L
Smiles	COC1=NC(=NC(=N1)N(CCO)CCO)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)OC)N(CCO)CCO)S(=O)(=O)[O-])S(=O)(=O)[O-].C(CO)NCCO.[Na+].[Na+]
InChI	InChI=1S/C30H38N10O12S2.C4H11NO2.2Na/c1-51-29-35-25(33-27(37-29)39(9-13-41)10-14-42)31-21-7-5-19(23(17-21)53(45,46)47)3-4-20-6-8-22(18-24(20)54(48,49)50)32-26-34-28(38-30(36-26)52-2)40(11-15-43)12-16-44;6-3-1-5-2-4-7;;/h3-8,17-18,41-44H,9-16H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,31,33,35,37)(H,32,34,36,38);5-7H,1-4H2;;/q;;2*+1/p-2/b4-3+;;;

InChI Key

WXFPJWPODOCUDI-FHJHGPAASA-L

Smiles

COC1=NC(=NC(=N1)N(CCO)CCO)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)OC)N(CCO)CCO)S(=O)(=O)[O-])S(=O)(=O)[O-].C(CO)NCCO.[Na+].[Na+]

InChI

InChI=1S/C30H38N10O12S2.C4H11NO2.2Na/c1-51-29-35-25(33-27(37-29)39(9-13-41)10-14-42)31-21-7-5-19(23(17-21)53(45,46)47)3-4-20-6-8-22(18-24(20)54(48,49)50)32-26-34-28(38-30(36-26)52-2)40(11-15-43)12-16-44;6-3-1-5-2-4-7;;/h3-8,17-18,41-44H,9-16H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,31,33,35,37)(H,32,34,36,38);5-7H,1-4H2;;/q;;2*+1/p-2/b4-3+;;;

Property Name	Value
Molecular Formula	C34H47N11Na2O14S2
Molecular Weight	943.25
AlogP	-9.47
Hydrogen Bond Acceptor	23.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	22.0
Polar Surface Area	380.61
Heavy Atoms	63.0

Property Name

Value

Molecular Formula

C34H47N11Na2O14S2

Molecular Weight

943.25

AlogP

-9.47

Hydrogen Bond Acceptor

23.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

22.0

Polar Surface Area

380.61

Heavy Atoms

63.0

Resources	Reference
CAS NUMBER	85187-64-0
NORMAN SUSDAT
PubChem	44149110

Resources

Reference

CAS NUMBER

85187-64-0

NORMAN SUSDAT

PubChem

44149110

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-[BIS(2-HYDROXYETHYL)AMINO-6-METHOXY]-S-TRIAZIN-2-YL]AMINO]-2,2'-STILBENE-DISULPHONIC ACID, SODIUM SALT, COMPOUND WITH DIETHANOLAMINE

Structure

Physicochemical Descriptors

Cross References