EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80203330

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80203330


InChI Key	PGNJLBWZQUKEHW-UHFFFAOYSA-N
Smiles	ClCCCC(=O)Oc1ccccc1
InChI	InChI=1S/C10H11ClO2/c11-8-4-7-10(12)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

InChI Key

PGNJLBWZQUKEHW-UHFFFAOYSA-N

Smiles

ClCCCC(=O)Oc1ccccc1

InChI

InChI=1S/C10H11ClO2/c11-8-4-7-10(12)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

Property Name	Value
Molecular Formula	C10H11Cl1O2
Molecular Weight	198.04
AlogP	2.61
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H11Cl1O2

Molecular Weight

198.04

AlogP

2.61

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	54839-22-4
NORMAN SUSDAT
PubChem	98755
ChemSpider	89195.0

Resources

Reference

CAS NUMBER

54839-22-4

NORMAN SUSDAT

PubChem

98755

ChemSpider

89195.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

PHENYL 4-CHLOROBUTYRATE

Structure

Physicochemical Descriptors

Cross References