EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	62CBJ8F2AD
EPA CompTox	DTXSID60239894

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

62CBJ8F2AD

EPA CompTox

DTXSID60239894


InChI Key	RCSJIAGFASMAKI-UHFFFAOYSA-N
Smiles	CCOC(=O)CC(=N)NNc1c(Cl)cc(C)cc1C
InChI	InChI=1S/C13H18ClN3O2/c1-4-19-12(18)7-11(15)16-17-13-9(3)5-8(2)6-10(13)14/h5-6,17H,4,7H2,1-3H3,(H2,15,16)

InChI Key

RCSJIAGFASMAKI-UHFFFAOYSA-N

Smiles

CCOC(=O)CC(=N)NNc1c(Cl)cc(C)cc1C

InChI

InChI=1S/C13H18ClN3O2/c1-4-19-12(18)7-11(15)16-17-13-9(3)5-8(2)6-10(13)14/h5-6,17H,4,7H2,1-3H3,(H2,15,16)

Property Name	Value
Molecular Formula	C13H18Cl1N3O2
Molecular Weight	283.11
AlogP	2.8
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	74.21
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H18Cl1N3O2

Molecular Weight

283.11

AlogP

2.8

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

74.21

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	93919-54-1
NORMAN SUSDAT
FDA SRS	62CBJ8F2AD
ChemSpider	7832075.0

Resources

Reference

CAS NUMBER

93919-54-1

NORMAN SUSDAT

FDA SRS

62CBJ8F2AD

ChemSpider

7832075.0

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

ETHYL 3-(2-(2-CHLORO-4,6-DIMETHYLPHENYL)HYDRAZINO)-3-IMINOPROPIONATE

Structure

Physicochemical Descriptors

Cross References