EcoDrugPlus


Keyword(s):	Persistent mobile and Toxic Substances ; Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID70894655

Keyword(s):

Persistent mobile and Toxic Substances ; Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID70894655


InChI Key	CTCGHGAGCLXAHB-UHFFFAOYSA-N
Smiles	Cc1ccc(NC(=O)C(C(=O)C)N=Nc2ccc(c3ccc(N=NC(C(=O)C)C(=O)Nc4cc(OC)c(Cl)cc4OC)c(Cl)c3)cc2Cl)c(C)c1
InChI	InChI=1S/C36H33Cl3N6O6/c1-18-7-10-27(19(2)13-18)40-35(48)33(20(3)46)44-42-28-11-8-22(14-24(28)37)23-9-12-29(25(38)15-23)43-45-34(21(4)47)36(49)41-30-17-31(50-5)26(39)16-32(30)51-6/h7-17,33-34H,1-6H3,(H,40,48)(H,41,49)

InChI Key

CTCGHGAGCLXAHB-UHFFFAOYSA-N

Smiles

Cc1ccc(NC(=O)C(C(=O)C)N=Nc2ccc(c3ccc(N=NC(C(=O)C)C(=O)Nc4cc(OC)c(Cl)cc4OC)c(Cl)c3)cc2Cl)c(C)c1

InChI

InChI=1S/C36H33Cl3N6O6/c1-18-7-10-27(19(2)13-18)40-35(48)33(20(3)46)44-42-28-11-8-22(14-24(28)37)23-9-12-29(25(38)15-23)43-45-34(21(4)47)36(49)41-30-17-31(50-5)26(39)16-32(30)51-6/h7-17,33-34H,1-6H3,(H,40,48)(H,41,49)

Property Name	Value
Molecular Formula	C36H33Cl3N6O6
Molecular Weight	750.15
AlogP	10.61
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	167.22
Heavy Atoms	51.0

Property Name

Value

Molecular Formula

C36H33Cl3N6O6

Molecular Weight

750.15

AlogP

10.61

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

167.22

Heavy Atoms

51.0

Resources	Reference
CAS NUMBER	90268-24-9
NORMAN SUSDAT
PubChem	44153097

Resources

Reference

CAS NUMBER

90268-24-9

NORMAN SUSDAT

PubChem

44153097

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

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Structure

Physicochemical Descriptors

Cross References