EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8ZP1W03TK9
EPA CompTox	DTXSID00884701

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8ZP1W03TK9

EPA CompTox

DTXSID00884701


InChI Key	XVNDKDXSDQQJTO-UHFFFAOYSA-N
Smiles	CC(C)CC(C)=CCCC(C)(O)C=C
InChI	InChI=1S/C13H24O/c1-6-13(5,14)9-7-8-12(4)10-11(2)3/h6,8,11,14H,1,7,9-10H2,2-5H3

InChI Key

XVNDKDXSDQQJTO-UHFFFAOYSA-N

Smiles

CC(C)CC(C)=CCCC(C)(O)C=C

InChI

InChI=1S/C13H24O/c1-6-13(5,14)9-7-8-12(4)10-11(2)3/h6,8,11,14H,1,7,9-10H2,2-5H3

Property Name	Value
Molecular Formula	C13H24O1
Molecular Weight	196.18
AlogP	3.7
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	20.23
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H24O1

Molecular Weight

196.18

AlogP

3.7

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

20.23

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	56105-46-5
NORMAN SUSDAT
FDA SRS	8ZP1W03TK9
PubChem	6434518
ChemSpider	4939426.0

Resources

Reference

CAS NUMBER

56105-46-5

NORMAN SUSDAT

FDA SRS

8ZP1W03TK9

PubChem

6434518

ChemSpider

4939426.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,6-DECADIEN-3-OL, 3,7,9-TRIMETHYL-

Structure

Physicochemical Descriptors

Cross References