EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	53176V524S
EPA CompTox	DTXSID1065760

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

53176V524S

EPA CompTox

DTXSID1065760


InChI Key	YUAYWSBSIJVIBS-UHFFFAOYSA-N
Smiles	CCCCCC(=O)c1ccco1
InChI	InChI=1S/C10H14O2/c1-2-3-4-6-9(11)10-7-5-8-12-10/h5,7-8H,2-4,6H2,1H3

InChI Key

YUAYWSBSIJVIBS-UHFFFAOYSA-N

Smiles

CCCCCC(=O)c1ccco1

InChI

InChI=1S/C10H14O2/c1-2-3-4-6-9(11)10-7-5-8-12-10/h5,7-8H,2-4,6H2,1H3

Property Name	Value
Molecular Formula	C10H14O2
Molecular Weight	166.1
AlogP	3.04
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	30.21
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H14O2

Molecular Weight

166.1

AlogP

3.04

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

30.21

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	14360-50-0
NORMAN SUSDAT
FDA SRS	53176V524S
PubChem	61738
ChemSpider	55631.0

Resources

Reference

CAS NUMBER

14360-50-0

NORMAN SUSDAT

FDA SRS

53176V524S

PubChem

61738

ChemSpider

55631.0

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-HEXANONE, 1-(2-FURANYL)-

Structure

Physicochemical Descriptors

Cross References