EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R5ZD9FFY8H
EPA CompTox	DTXSID1068435

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R5ZD9FFY8H

EPA CompTox

DTXSID1068435


InChI Key	JEKZWFRYLQPVTR-UHFFFAOYSA-N
Smiles	CC(=C(C)CC/C(=C/CO)/C)C
InChI	InChI=1S/C11H20O/c1-9(2)11(4)6-5-10(3)7-8-12/h7,12H,5-6,8H2,1-4H3/b10-7+

InChI Key

JEKZWFRYLQPVTR-UHFFFAOYSA-N

Smiles

CC(=C(C)CC/C(=C/CO)/C)C

InChI

InChI=1S/C11H20O/c1-9(2)11(4)6-5-10(3)7-8-12/h7,12H,5-6,8H2,1-4H3/b10-7+

Property Name	Value
Molecular Formula	C11H20O1
Molecular Weight	168.15
AlogP	3.06
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	20.23
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H20O1

Molecular Weight

168.15

AlogP

3.06

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

20.23

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	42933-32-4
NORMAN SUSDAT
FDA SRS	R5ZD9FFY8H
PubChem	170706
ChemSpider	4945792.0

Resources

Reference

CAS NUMBER

42933-32-4

NORMAN SUSDAT

FDA SRS

R5ZD9FFY8H

PubChem

170706

ChemSpider

4945792.0

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

2,6-OCTADIEN-1-OL, 3,6,7-TRIMETHYL-

Structure

Physicochemical Descriptors

Cross References