EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	F6G1K9WJU4
EPA CompTox	DTXSID9046578

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

F6G1K9WJU4

EPA CompTox

DTXSID9046578


InChI Key	ADGGJQPKBDIZMT-UHFFFAOYSA-K
Smiles	[Na+].[Na+].[Na+].Oc1c2c(cc(c1)S(=O)(=O)[O-])cc(cc2N=Nc1c2cccc(c2c(Nc2ccccc2)cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI	InChI=1S/C26H19N3O10S3.3Na/c30-23-14-18(41(34,35)36)12-15-11-17(40(31,32)33)13-22(25(15)23)29-28-20-9-10-21(27-16-5-2-1-3-6-16)26-19(20)7-4-8-24(26)42(37,38)39;;;/h1-14,27,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3

InChI Key

ADGGJQPKBDIZMT-UHFFFAOYSA-K

Smiles

[Na+].[Na+].[Na+].Oc1c2c(cc(c1)S(=O)(=O)[O-])cc(cc2N=Nc1c2cccc(c2c(Nc2ccccc2)cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]

InChI

InChI=1S/C26H19N3O10S3.3Na/c30-23-14-18(41(34,35)36)12-15-11-17(40(31,32)33)13-22(25(15)23)29-28-20-9-10-21(27-16-5-2-1-3-6-16)26-19(20)7-4-8-24(26)42(37,38)39;;;/h1-14,27,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3

Property Name	Value
Molecular Formula	C26H19N3O10S3
Molecular Weight	694.97
AlogP	-4.71
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	228.58
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C26H19N3O10S3

Molecular Weight

694.97

AlogP

-4.71

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

228.58

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	3861-73-2
NORMAN SUSDAT
FDA SRS	F6G1K9WJU4
ChemSpider	18587.0

Resources

Reference

CAS NUMBER

3861-73-2

NORMAN SUSDAT

FDA SRS

F6G1K9WJU4

ChemSpider

18587.0

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

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Structure

Physicochemical Descriptors

Cross References