EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8L08WMO94K
EPA CompTox	DTXSID8023848

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8L08WMO94K

EPA CompTox

DTXSID8023848


InChI Key	VTNQPKFIQCLBDU-UHFFFAOYSA-N
Smiles	CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C
InChI	InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3

InChI Key

VTNQPKFIQCLBDU-UHFFFAOYSA-N

Smiles

CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C

InChI

InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3

Property Name	Value
Molecular Formula	C14H20Cl1N1O2
Molecular Weight	269.12
AlogP	3.12
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	29.54
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H20Cl1N1O2

Molecular Weight

269.12

AlogP

3.12

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

29.54

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	34256-82-1
NORMAN SUSDAT
FDA SRS	8L08WMO94K
PubChem	1988
ChemSpider	1911.0

Resources

Reference

CAS NUMBER

34256-82-1

NORMAN SUSDAT

FDA SRS

8L08WMO94K

PubChem

1988

ChemSpider

1911.0

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

ACETOCHLOR

Structure

Physicochemical Descriptors

Cross References