EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID001015141

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID001015141


InChI Key	DAHBEXLZDCTKNC-HFJGHOORSA-L
Smiles	[Na+].[Co+3].CC(=O)[C-](N=NC1=CC(=CC=C1[O-])[N+]([O-])=O)C(=O)NC1=CC=CC=C1.CC(=O)[C-](N=NC1=CC(=CC=C1[O-])[N+]([O-])=O)C(=O)NC1=CC=CC=C1
InChI	InChI=1S/2C16H13N4O5.Co.Na/c21-10(21)15(16(23)17-11-5-3-2-4-6-11)19-18-13-9-12(20(24)25)7-8-14(13)22;;/h22-9,22H,1H3,(H,17,23);;/q2-1;+3;+1/p-2/b219-18+;;

InChI Key

DAHBEXLZDCTKNC-HFJGHOORSA-L

Smiles

[Na+].[Co+3].CC(=O)[C-](N=NC1=CC(=CC=C1[O-])[N+]([O-])=O)C(=O)NC1=CC=CC=C1.CC(=O)[C-](N=NC1=CC(=CC=C1[O-])[N+]([O-])=O)C(=O)NC1=CC=CC=C1

InChI

InChI=1S/2C16H13N4O5.Co.Na/c2*1-10(21)15(16(23)17-11-5-3-2-4-6-11)19-18-13-9-12(20(24)25)7-8-14(13)22;;/h2*2-9,22H,1H3,(H,17,23);;/q2*-1;+3;+1/p-2/b2*19-18+;;

Property Name	Value
Molecular Formula	C32H24CoN8NaO10
Molecular Weight	762.08
AlogP	2.76
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	281.16
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C32H24CoN8NaO10

Molecular Weight

762.08

AlogP

2.76

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

281.16

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	71566-26-2
NORMAN SUSDAT
PubChem	136064471

Resources

Reference

CAS NUMBER

71566-26-2

NORMAN SUSDAT

PubChem

136064471

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

COBALTATE(1-), BIS[2-[(2-HYDROXY-5-NITROPHENYL)AZO]-3-OXO-N-PHENYLBUTANAMIDATO(2-)]-, SODIUM

Structure

Physicochemical Descriptors

Cross References