EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50459428

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50459428


InChI Key	ONZWFHWHTYZZLM-UHFFFAOYSA-N
Smiles	CC(Cl)OC(=O)OC1CCCCC1
InChI	InChI=1S/C9H15ClO3/c1-7(10)12-9(11)13-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3/t7-/m1/s1

InChI Key

ONZWFHWHTYZZLM-UHFFFAOYSA-N

Smiles

CC(Cl)OC(=O)OC1CCCCC1

InChI

InChI=1S/C9H15ClO3/c1-7(10)12-9(11)13-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3/t7-/m1/s1

Property Name	Value
Molecular Formula	C9H15Cl1O3
Molecular Weight	206.07
AlogP	3.06
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	35.53
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H15Cl1O3

Molecular Weight

206.07

AlogP

3.06

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

35.53

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	99464-83-2
NORMAN SUSDAT
PubChem	11229529
ChemSpider	2298449.0

Resources

Reference

CAS NUMBER

99464-83-2

NORMAN SUSDAT

PubChem

11229529

ChemSpider

2298449.0

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

1-CHLOROETHYL CYCLOHEXYL CARBONATE

Structure

Physicochemical Descriptors

Cross References