EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3070913

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3070913


InChI Key	HDLDXUXHDCSEFZ-UHFFFAOYSA-N
Smiles	Clc1c(Cl)c(NC(=O)C(N=Nc2cccc3c2C(=O)c2c(cccc2)C3=O)C(=O)Nc2cccc(Cl)c2Cl)ccc1
InChI	InChI=1S/C29H16Cl4N4O4/c30-17-9-4-12-20(23(17)32)34-28(40)25(29(41)35-21-13-5-10-18(31)24(21)33)37-36-19-11-3-8-16-22(19)27(39)15-7-2-1-6-14(15)26(16)38/h1-13,25H,(H,34,40)(H,35,41)/b37-36+

InChI Key

HDLDXUXHDCSEFZ-UHFFFAOYSA-N

Smiles

Clc1c(Cl)c(NC(=O)C(N=Nc2cccc3c2C(=O)c2c(cccc2)C3=O)C(=O)Nc2cccc(Cl)c2Cl)ccc1

InChI

InChI=1S/C29H16Cl4N4O4/c30-17-9-4-12-20(23(17)32)34-28(40)25(29(41)35-21-13-5-10-18(31)24(21)33)37-36-19-11-3-8-16-22(19)27(39)15-7-2-1-6-14(15)26(16)38/h1-13,25H,(H,34,40)(H,35,41)/b37-36+

Property Name	Value
Molecular Formula	C29H16Cl4N4O4
Molecular Weight	623.99
AlogP	9.1
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	124.04
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C29H16Cl4N4O4

Molecular Weight

623.99

AlogP

9.1

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

124.04

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	67953-10-0
NORMAN SUSDAT
PubChem	106233
ChemSpider	95680.0

Resources

Reference

CAS NUMBER

67953-10-0

NORMAN SUSDAT

PubChem

106233

ChemSpider

95680.0

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

PROPANEDIAMIDE, N,N'-BIS(2,3-DICHLOROPHENYL)-2-[(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL)AZO]-

Structure

Physicochemical Descriptors

Cross References