EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	07O60RIB6R
EPA CompTox	DTXSID7051688

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

07O60RIB6R

EPA CompTox

DTXSID7051688


InChI Key	JAVZALBKNIHSLL-UHFFFAOYSA-N
Smiles	CC(OC(C)=O)C1CCCCC1
InChI	InChI=1S/C10H18O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h8,10H,3-7H2,1-2H3

InChI Key

JAVZALBKNIHSLL-UHFFFAOYSA-N

Smiles

CC(OC(C)=O)C1CCCCC1

InChI

InChI=1S/C10H18O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h8,10H,3-7H2,1-2H3

Property Name	Value
Molecular Formula	C10H18O2
Molecular Weight	170.13
AlogP	2.52
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H18O2

Molecular Weight

170.13

AlogP

2.52

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	13487-27-9
NORMAN SUSDAT
FDA SRS	07O60RIB6R
PubChem	114533
ChemSpider	102586.0

Resources

Reference

CAS NUMBER

13487-27-9

NORMAN SUSDAT

FDA SRS

07O60RIB6R

PubChem

114533

ChemSpider

102586.0

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-CYCLOHEXYLETHYL ACETATE

Structure

Physicochemical Descriptors

Cross References