EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TNL9Z58JTY
EPA CompTox	DTXSID50886513

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TNL9Z58JTY

EPA CompTox

DTXSID50886513


InChI Key	XYRKRLCDCBKVGW-UHFFFAOYSA-N
Smiles	OC(C#CC(=CC)C)(C)CC
InChI	InChI=1/C10H16O/c1-5-9(3)7-8-10(4,11)6-2/h5,11H,6H2,1-4H3

InChI Key

XYRKRLCDCBKVGW-UHFFFAOYSA-N

Smiles

OC(C#CC(=CC)C)(C)CC

InChI

InChI=1/C10H16O/c1-5-9(3)7-8-10(4,11)6-2/h5,11H,6H2,1-4H3

Property Name	Value
Molecular Formula	C10H16O
Molecular Weight	152.12
AlogP	2.12
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H16O

Molecular Weight

152.12

AlogP

2.12

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	40454-30-6
NORMAN SUSDAT
FDA SRS	TNL9Z58JTY
PubChem	112526

Resources

Reference

CAS NUMBER

40454-30-6

NORMAN SUSDAT

FDA SRS

TNL9Z58JTY

PubChem

112526

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

3,6-DIMETHYLOCT-6-EN-4-YN-3-OL

Structure

Physicochemical Descriptors

Cross References