EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	CX2Y91T7FY
EPA CompTox	DTXSID2067539

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

CX2Y91T7FY

EPA CompTox

DTXSID2067539


InChI Key	ZEHOVWPIGREOPO-UHFFFAOYSA-N
Smiles	Clc1c2C(=O)C(C(=O)c2c(Cl)c(Cl)c1Cl)c1ccc2cccc(N3C(=O)c4c(C3=O)c(Cl)c(Cl)c(Cl)c4Cl)c2n1
InChI	InChI=1S/C26H6Cl8N2O4/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-5-4-6-2-1-3-8(22(6)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29/h1-5,9H

InChI Key

ZEHOVWPIGREOPO-UHFFFAOYSA-N

Smiles

Clc1c2C(=O)C(C(=O)c2c(Cl)c(Cl)c1Cl)c1ccc2cccc(N3C(=O)c4c(C3=O)c(Cl)c(Cl)c(Cl)c4Cl)c2n1

InChI

InChI=1S/C26H6Cl8N2O4/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-5-4-6-2-1-3-8(22(6)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29/h1-5,9H

Property Name	Value
Molecular Formula	C26H6Cl8N2O4
Molecular Weight	689.78
AlogP	9.43
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	84.41
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C26H6Cl8N2O4

Molecular Weight

689.78

AlogP

9.43

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

84.41

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	30125-47-4
NORMAN SUSDAT
FDA SRS	CX2Y91T7FY
PubChem	5463973
ChemSpider	4576475.0

Resources

Reference

CAS NUMBER

30125-47-4

NORMAN SUSDAT

FDA SRS

CX2Y91T7FY

PubChem

5463973

ChemSpider

4576475.0

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

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Structure

Physicochemical Descriptors

Cross References