EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID9072078

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID9072078


InChI Key	IHVXOVVDYSKGMH-UHFFFAOYSA-K
Smiles	[Na+].[Na+].[Na+].CN(c1cc2c(cc1)C(=O)/C(=NNc1c(c3c(cc1)c(ccc3)S(=O)(=O)[O-])S(=O)(=O)[O-])/C(=C2)S(=O)(=O)[O-])c1nc(Cl)nc(N)n1
InChI	InChI=1S/C24H18ClN7O10S3/c1-32(24-28-22(25)27-23(26)29-24)12-5-6-13-11(9-12)10-18(44(37,38)39)19(20(13)33)31-30-16-8-7-14-15(21(16)45(40,41)42)3-2-4-17(14)43(34,35)36/h2-10,30H,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H2,26,27,28,29)/b31-19-

InChI Key

IHVXOVVDYSKGMH-UHFFFAOYSA-K

Smiles

[Na+].[Na+].[Na+].CN(c1cc2c(cc1)C(=O)/C(=NNc1c(c3c(cc1)c(ccc3)S(=O)(=O)[O-])S(=O)(=O)[O-])/C(=C2)S(=O)(=O)[O-])c1nc(Cl)nc(N)n1

InChI

InChI=1S/C24H18ClN7O10S3/c1-32(24-28-22(25)27-23(26)29-24)12-5-6-13-11(9-12)10-18(44(37,38)39)19(20(13)33)31-30-16-8-7-14-15(21(16)45(40,41)42)3-2-4-17(14)43(34,35)36/h2-10,30H,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H2,26,27,28,29)/b31-19-

Property Name	Value
Molecular Formula	C24H18Cl1N7O10S3
Molecular Weight	695.0
AlogP	2.25
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	273.23
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C24H18Cl1N7O10S3

Molecular Weight

695.0

AlogP

2.25

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

273.23

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	70616-89-6
NORMAN SUSDAT
PubChem	101935490
ChemSpider	7850583.0

Resources

Reference

CAS NUMBER

70616-89-6

NORMAN SUSDAT

PubChem

101935490

ChemSpider

7850583.0

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

1,5-NAPHTHALENEDISULFONIC ACID, 2-[[6-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)METHYLAMINO]-1-HYDROXY-3-SULFO-2-NAPHTHALENYL]AZO]-, TRISODIUM SALT

Structure

Physicochemical Descriptors

Cross References