EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	CMRGGSDHVDGWQE-UHFFFAOYSA-N
Smiles	O=CC(=C(Cl)C1=CC=C(Cl)C=C1)CCC
InChI	InChI=1/C12H12Cl2O/c1-2-3-10(8-15)12(14)9-4-6-11(13)7-5-9/h4-8H,2-3H2,1H3

InChI Key

CMRGGSDHVDGWQE-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1/C12H12Cl2O/c1-2-3-10(8-15)12(14)9-4-6-11(13)7-5-9/h4-8H,2-3H2,1H3

Property Name	Value
Molecular Formula	C12H12Cl2O
Molecular Weight	242.03
AlogP	4.29
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	17.07
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H12Cl2O

Molecular Weight

242.03

AlogP

4.29

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

17.07

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	83706-49-4
NORMAN SUSDAT
PubChem	3019219

Resources

Reference

CAS NUMBER

83706-49-4

NORMAN SUSDAT

PubChem

3019219

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

2-[CHLORO(4-CHLOROPHENYL)METHYLENE]VALERALDEHYDE

Structure

Physicochemical Descriptors

Cross References