EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NU8QTL2ZHB
EPA CompTox	DTXSID4062357

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NU8QTL2ZHB

EPA CompTox

DTXSID4062357


InChI Key	ILYBWLBYEIZMCE-UHFFFAOYSA-N
Smiles	Clc1ccc(cc1)n1c(=O)c2ccc3c4c5c(ccc6c(=O)n(c7ccc(Cl)cc7)c(=O)c(cc4)c56)c4c3c2c(cc4)c1=O
InChI	InChI=1S/C36H16Cl2N2O4/c37-17-1-5-19(6-2-17)39-33(41)25-13-9-21-23-11-15-27-32-28(36(44)40(35(27)43)20-7-3-18(38)4-8-20)16-12-24(30(23)32)22-10-14-26(34(39)42)31(25)29(21)22/h1-16H

InChI Key

ILYBWLBYEIZMCE-UHFFFAOYSA-N

Smiles

Clc1ccc(cc1)n1c(=O)c2ccc3c4c5c(ccc6c(=O)n(c7ccc(Cl)cc7)c(=O)c(cc4)c56)c4c3c2c(cc4)c1=O

InChI

InChI=1S/C36H16Cl2N2O4/c37-17-1-5-19(6-2-17)39-33(41)25-13-9-21-23-11-15-27-32-28(36(44)40(35(27)43)20-7-3-18(38)4-8-20)16-12-24(30(23)32)22-10-14-26(34(39)42)31(25)29(21)22/h1-16H

Property Name	Value
Molecular Formula	C36H16Cl2N2O4
Molecular Weight	610.05
AlogP	8.65
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	74.76
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C36H16Cl2N2O4

Molecular Weight

610.05

AlogP

8.65

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

74.76

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	2379-77-3
NORMAN SUSDAT
FDA SRS	NU8QTL2ZHB
PubChem	75415
ChemSpider	67947.0

Resources

Reference

CAS NUMBER

2379-77-3

NORMAN SUSDAT

FDA SRS

NU8QTL2ZHB

PubChem

75415

ChemSpider

67947.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

C.I. PIGMENT RED 189

Structure

Physicochemical Descriptors

Cross References