EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2E0WF154QR
EPA CompTox	DTXSID2041591

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2E0WF154QR

EPA CompTox

DTXSID2041591


InChI Key	MDBGGTQNNUOQRC-UHFFFAOYSA-N
Smiles	ClCC(=O)N(CC=C)CC=C
InChI	InChI=1S/C8H12ClNO/c1-3-5-10(6-4-2)8(11)7-9/h3-4H,1-2,5-7H2

InChI Key

MDBGGTQNNUOQRC-UHFFFAOYSA-N

Smiles

ClCC(=O)N(CC=C)CC=C

InChI

InChI=1S/C8H12ClNO/c1-3-5-10(6-4-2)8(11)7-9/h3-4H,1-2,5-7H2

Property Name	Value
Molecular Formula	C8H12Cl1N1O1
Molecular Weight	173.06
AlogP	1.43
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	20.31
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H12Cl1N1O1

Molecular Weight

173.06

AlogP

1.43

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

20.31

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	93-71-0
NORMAN SUSDAT
FDA SRS	2E0WF154QR
PubChem	7157
ChemSpider	6890.0

Resources

Reference

CAS NUMBER

93-71-0

NORMAN SUSDAT

FDA SRS

2E0WF154QR

PubChem

7157

ChemSpider

6890.0

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

ALLIDOCHLOR

Structure

Physicochemical Descriptors

Cross References