EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9070612

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9070612


InChI Key	QKPFFKNZHHNNSQ-ZRDIBKRKSA-N
Smiles	CCCCCCC(C=O)=C/c1occc1
InChI	InChI=1S/C13H18O2/c1-2-3-4-5-7-12(11-14)10-13-8-6-9-15-13/h6,8-11H,2-5,7H2,1H3/b12-10+

InChI Key

QKPFFKNZHHNNSQ-ZRDIBKRKSA-N

Smiles

CCCCCCC(C=O)=C/c1occc1

InChI

InChI=1S/C13H18O2/c1-2-3-4-5-7-12(11-14)10-13-8-6-9-15-13/h6,8-11H,2-5,7H2,1H3/b12-10+

Property Name	Value
Molecular Formula	C13H18O2
Molecular Weight	206.13
AlogP	3.83
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	30.21
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H18O2

Molecular Weight

206.13

AlogP

3.83

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

30.21

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	67801-17-6
NORMAN SUSDAT
PubChem	6437135
ChemSpider	4941717.0

Resources

Reference

CAS NUMBER

67801-17-6

NORMAN SUSDAT

PubChem

6437135

ChemSpider

4941717.0

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

OCTANAL, 2-(2-FURANYLMETHYLENE)-

Structure

Physicochemical Descriptors

Cross References