EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	D3741U8K7L
EPA CompTox	DTXSID1020190

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

D3741U8K7L

EPA CompTox

DTXSID1020190


InChI Key	KHLVKKOJDHCJMG-UHFFFAOYSA-L
Smiles	[Na+].[Na+].[O-]S(=O)(=O)c1ccc2NC(=C/3Nc4ccc(cc4C3=O)S(=O)(=O)[O-])C(=O)c2c1
InChI	InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2

InChI Key

KHLVKKOJDHCJMG-UHFFFAOYSA-L

Smiles

[Na+].[Na+].[O-]S(=O)(=O)c1ccc2NC(=C/3Nc4ccc(cc4C3=O)S(=O)(=O)[O-])C(=O)c2c1

InChI

InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2

Property Name	Value
Molecular Formula	C16H8N2Na2O8S2
Molecular Weight	465.95
AlogP	-5.37
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	172.6
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C16H8N2Na2O8S2

Molecular Weight

465.95

AlogP

-5.37

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

172.6

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	860-22-0
NORMAN SUSDAT
FDA SRS	D3741U8K7L

Resources

Reference

CAS NUMBER

860-22-0

NORMAN SUSDAT

FDA SRS

D3741U8K7L

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

C.I. ACID BLUE 74

Structure

Physicochemical Descriptors

Cross References