EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4E845YBU79
EPA CompTox	DTXSID10208015

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4E845YBU79

EPA CompTox

DTXSID10208015


InChI Key	CKVWIEREOYIKNC-UHFFFAOYSA-N
Smiles	CC(C)(O)C#CC#CC(C)(C)O
InChI	InChI=1S/C10H14O2/c1-9(2,11)7-5-6-8-10(3,4)12/h11-12H,1-4H3

InChI Key

CKVWIEREOYIKNC-UHFFFAOYSA-N

Smiles

CC(C)(O)C#CC#CC(C)(C)O

InChI

InChI=1S/C10H14O2/c1-9(2,11)7-5-6-8-10(3,4)12/h11-12H,1-4H3

Property Name	Value
Molecular Formula	C10H14O2
Molecular Weight	166.1
AlogP	0.54
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	40.46
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H14O2

Molecular Weight

166.1

AlogP

0.54

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

40.46

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	5929-72-6
NORMAN SUSDAT
FDA SRS	4E845YBU79
PubChem	80036
ChemSpider	72290.0

Resources

Reference

CAS NUMBER

5929-72-6

NORMAN SUSDAT

FDA SRS

4E845YBU79

PubChem

80036

ChemSpider

72290.0

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

2,7-DIMETHYLOCTA-3,5-DIYNE-2,7-DIOL

Structure

Physicochemical Descriptors

Cross References