EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	65Y66QX9XE
EPA CompTox	DTXSID90181812

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

65Y66QX9XE

EPA CompTox

DTXSID90181812


InChI Key	KRZKQEQBZXWCDJ-UHFFFAOYSA-N
Smiles	CCCCOC(=O)CCCl
InChI	InChI=1S/C7H13ClO2/c1-2-3-6-10-7(9)4-5-8/h2-6H2,1H3

InChI Key

KRZKQEQBZXWCDJ-UHFFFAOYSA-N

Smiles

CCCCOC(=O)CCCl

InChI

InChI=1S/C7H13ClO2/c1-2-3-6-10-7(9)4-5-8/h2-6H2,1H3

Property Name	Value
Molecular Formula	C7H13Cl1O2
Molecular Weight	164.06
AlogP	1.96
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	26.3
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H13Cl1O2

Molecular Weight

164.06

AlogP

1.96

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

26.3

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	27387-79-7
NORMAN SUSDAT
FDA SRS	65Y66QX9XE
PubChem	123423
ChemSpider	110020.0

Resources

Reference

CAS NUMBER

27387-79-7

NORMAN SUSDAT

FDA SRS

65Y66QX9XE

PubChem

123423

ChemSpider

110020.0

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

BUTYL 3-CHLOROPROPIONATE

Structure

Physicochemical Descriptors

Cross References