EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	L51IMM9UP9
EPA CompTox	DTXSID5025992

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

L51IMM9UP9

EPA CompTox

DTXSID5025992


InChI Key	KUIXZSYWBHSYCN-UHFFFAOYSA-L
Smiles	[Na+].[Na+].Nc1c(cc(Nc2cccc(c2)S(=O)(=O)CCOS([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
InChI	InChI=1S/C22H18N2O11S3.2Na/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-7-2-1-6-14(15)21(18)25)24-12-4-3-5-13(10-12)36(27,28)9-8-35-38(32,33)34;;/h1-7,10-11,24H,8-9,23H2,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2

InChI Key

KUIXZSYWBHSYCN-UHFFFAOYSA-L

Smiles

[Na+].[Na+].Nc1c(cc(Nc2cccc(c2)S(=O)(=O)CCOS([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O

InChI

InChI=1S/C22H18N2O11S3.2Na/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-7-2-1-6-14(15)21(18)25)24-12-4-3-5-13(10-12)36(27,28)9-8-35-38(32,33)34;;/h1-7,10-11,24H,8-9,23H2,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2

Property Name	Value
Molecular Formula	C22H16N2Na2O11S3
Molecular Weight	625.97
AlogP	-5.05
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	229.96
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C22H16N2Na2O11S3

Molecular Weight

625.97

AlogP

-5.05

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

229.96

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	2580-78-1
NORMAN SUSDAT
FDA SRS	L51IMM9UP9
PubChem	17409
ChemSpider	16472.0

Resources

Reference

CAS NUMBER

2580-78-1

NORMAN SUSDAT

FDA SRS

L51IMM9UP9

PubChem

17409

ChemSpider

16472.0

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

REACTIVE BLUE 19

Structure

Physicochemical Descriptors

Cross References