EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID1021455

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID1021455


InChI Key	ZLWLTDZLUVBSRJ-UHFFFAOYSA-K
Smiles	[Na+].[Na+].[Na+].[O-]C(=O)C1=C(N=NC2=CC=C(C=C2)S([O-])(=O)=O)C(=O)N(N1)C1=CC=C(C=C1)S([O-])(=O)=O
InChI	InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,19H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3

InChI Key

ZLWLTDZLUVBSRJ-UHFFFAOYSA-K

Smiles

[Na+].[Na+].[Na+].[O-]C(=O)C1=C(N=NC2=CC=C(C=C2)S([O-])(=O)=O)C(=O)N(N1)C1=CC=C(C=C1)S([O-])(=O)=O

InChI

InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,19H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3

Property Name	Value
Molecular Formula	C16H9N4Na3O9S2
Molecular Weight	533.95
AlogP	-9.24
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	217.04
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C16H9N4Na3O9S2

Molecular Weight

533.95

AlogP

-9.24

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

217.04

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	1934-21-0
NORMAN SUSDAT
PubChem	16013
ChemSpider	17215168.0

Resources

Reference

CAS NUMBER

1934-21-0

NORMAN SUSDAT

PubChem

16013

ChemSpider

17215168.0

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...

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

Last update: Monday, 3 November 2025

C.I. ACID YELLOW 23

Structure

Physicochemical Descriptors

Cross References