EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID901015174

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID901015174


InChI Key	JWDRHMSBEGQXIM-LGUIANCVSA-L
Smiles	[Na+].[Cr+3].CCC(C)(C)C1=CC(=C([O-])C(=C1)N=N[C-]1C(C)=NN(C1=O)C1=CC(=CC=C1)S(N)(=O)=O)[N+]([O-])=O.CCC(C)(C)C1=CC(=C([O-])C(=C1)N=N[C-]1C(C)=NN(C1=O)C1=CC(=CC=C1)S(N)(=O)=O)[N+]([O-])=O
InChI	InChI=1S/2C21H23N6O6S.Cr.Na/c21-5-21(3,4)13-9-16(19(28)17(10-13)27(30)31)23-24-18-12(2)25-26(20(18)29)14-7-6-8-15(11-14)34(22,32)33;;/h26-11,28H,5H2,1-4H3,(H2,22,32,33);;/q2-1;+3;+1/p-2/b224-23+;;

InChI Key

JWDRHMSBEGQXIM-LGUIANCVSA-L

Smiles

[Na+].[Cr+3].CCC(C)(C)C1=CC(=C([O-])C(=C1)N=N[C-]1C(C)=NN(C1=O)C1=CC(=CC=C1)S(N)(=O)=O)[N+]([O-])=O.CCC(C)(C)C1=CC(=C([O-])C(=C1)N=N[C-]1C(C)=NN(C1=O)C1=CC(=CC=C1)S(N)(=O)=O)[N+]([O-])=O

InChI

InChI=1S/2C21H23N6O6S.Cr.Na/c2*1-5-21(3,4)13-9-16(19(28)17(10-13)27(30)31)23-24-18-12(2)25-26(20(18)29)14-7-6-8-15(11-14)34(22,32)33;;/h2*6-11,28H,5H2,1-4H3,(H2,22,32,33);;/q2*-1;+3;+1/p-2/b2*24-23+;;

Property Name	Value
Molecular Formula	C42H44CrN12NaO12S2
Molecular Weight	1049.21
AlogP	3.94
Hydrogen Bond Acceptor	18.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	14.0
Polar Surface Area	368.7
Heavy Atoms	70.0

Property Name

Value

Molecular Formula

C42H44CrN12NaO12S2

Molecular Weight

1049.21

AlogP

3.94

Hydrogen Bond Acceptor

18.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

14.0

Polar Surface Area

368.7

Heavy Atoms

70.0

Resources	Reference
CAS NUMBER	71839-77-5
NORMAN SUSDAT
PubChem	154734697

Resources

Reference

CAS NUMBER

71839-77-5

NORMAN SUSDAT

PubChem

154734697

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

SOLVENT RED 130

Structure

Physicochemical Descriptors

Cross References