EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40721409

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40721409


InChI Key	VGANZMWYFSFZLA-UHFFFAOYSA-N
Smiles	CCC(C)C1=CC(C=C(C(C)CC)C1=O)=NNC1=CC(Cl)=C(Cl)C=C1
InChI	InChI=1S/C20H24Cl2N2O/c1-5-12(3)16-9-15(10-17(20(16)25)13(4)6-2)24-23-14-7-8-18(21)19(22)11-14/h7-13,23H,5-6H2,1-4H3/t12-,13-/m1/s1

InChI Key

VGANZMWYFSFZLA-UHFFFAOYSA-N

Smiles

CCC(C)C1=CC(C=C(C(C)CC)C1=O)=NNC1=CC(Cl)=C(Cl)C=C1

InChI

InChI=1S/C20H24Cl2N2O/c1-5-12(3)16-9-15(10-17(20(16)25)13(4)6-2)24-23-14-7-8-18(21)19(22)11-14/h7-13,23H,5-6H2,1-4H3/t12-,13-/m1/s1

Property Name	Value
Molecular Formula	C20H24Cl2N2O1
Molecular Weight	378.13
AlogP	6.29
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	41.46
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H24Cl2N2O1

Molecular Weight

378.13

AlogP

6.29

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

41.46

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	124719-26-2
NORMAN SUSDAT
PubChem	57347244
ChemSpider	57494940.0

Resources

Reference

CAS NUMBER

124719-26-2

NORMAN SUSDAT

PubChem

57347244

ChemSpider

57494940.0

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

2,6-DI(BUTAN-2-YL)-4-[2-(3,4-DICHLOROPHENYL)HYDRAZINYLIDENE]CYCLOHEXA-2,5-DIEN-1-ONE

Structure

Physicochemical Descriptors

Cross References