EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10199191

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10199191


InChI Key	IRVAUMHWBDVRPH-UHFFFAOYSA-N
Smiles	CC(C)Oc1cc(NNC(=O)C(C)(C)C)c(Cl)cc1Cl
InChI	InChI=1S/C14H20Cl2N2O2/c1-8(2)20-12-7-11(9(15)6-10(12)16)17-18-13(19)14(3,4)5/h6-8,17H,1-5H3,(H,18,19)

InChI Key

IRVAUMHWBDVRPH-UHFFFAOYSA-N

Smiles

CC(C)Oc1cc(NNC(=O)C(C)(C)C)c(Cl)cc1Cl

InChI

InChI=1S/C14H20Cl2N2O2/c1-8(2)20-12-7-11(9(15)6-10(12)16)17-18-13(19)14(3,4)5/h6-8,17H,1-5H3,(H,18,19)

Property Name	Value
Molecular Formula	C14H20Cl2N2O2
Molecular Weight	318.09
AlogP	5.11
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	53.85
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H20Cl2N2O2

Molecular Weight

318.09

AlogP

5.11

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

53.85

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	51167-18-1
NORMAN SUSDAT
PubChem	6452357
ChemSpider	4954791.0

Resources

Reference

CAS NUMBER

51167-18-1

NORMAN SUSDAT

PubChem

6452357

ChemSpider

4954791.0

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

2'-(2,4-DICHLORO-5-(1-METHYLETHOXY)PHENYL)-2,2-DIMETHYLPROPIONOHYDRAZIDE

Structure

Physicochemical Descriptors

Cross References