EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3068253

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3068253


InChI Key	MLQFPPIUTFMVLZ-UHFFFAOYSA-N
Smiles	Clc1cc(c2nc3c4C(=O)c5c(cccc5)C(=O)c4ccc3[nH]2)c(Cl)cc1c1nc2c3C(=O)c4c(cccc4)C(=O)c3ccc2[nH]1
InChI	InChI=1S/C36H16Cl2N4O4/c37-23-14-22(36-40-26-12-10-20-28(30(26)42-36)34(46)18-8-4-2-6-16(18)32(20)44)24(38)13-21(23)35-39-25-11-9-19-27(29(25)41-35)33(45)17-7-3-1-5-15(17)31(19)43/h1-14H,(H,39,41)(H,40,42)

InChI Key

MLQFPPIUTFMVLZ-UHFFFAOYSA-N

Smiles

Clc1cc(c2nc3c4C(=O)c5c(cccc5)C(=O)c4ccc3[nH]2)c(Cl)cc1c1nc2c3C(=O)c4c(cccc4)C(=O)c3ccc2[nH]1

InChI

InChI=1S/C36H16Cl2N4O4/c37-23-14-22(36-40-26-12-10-20-28(30(26)42-36)34(46)18-8-4-2-6-16(18)32(20)44)24(38)13-21(23)35-39-25-11-9-19-27(29(25)41-35)33(45)17-7-3-1-5-15(17)31(19)43/h1-14H,(H,39,41)(H,40,42)

Property Name	Value
Molecular Formula	C36H16Cl2N4O4
Molecular Weight	638.05
AlogP	7.63
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	125.64
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C36H16Cl2N4O4

Molecular Weight

638.05

AlogP

7.63

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

125.64

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	40783-05-9
NORMAN SUSDAT
PubChem	162427
ChemSpider	21161240.0

Resources

Reference

CAS NUMBER

40783-05-9

NORMAN SUSDAT

PubChem

162427

ChemSpider

21161240.0

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...

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Last update: Monday, 3 November 2025

1H-ANTHRA[1,2-D]IMIDAZOLE-6,11-DIONE, 2,2'-(2,5-DICHLORO-1,4-PHENYLENE)BIS-

Structure

Physicochemical Descriptors

Cross References