EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	22RR53U71W
EPA CompTox	DTXSID2027096

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

22RR53U71W

EPA CompTox

DTXSID2027096


InChI Key	IHJUECRFYCQBMW-UHFFFAOYSA-N
Smiles	CC(C)(O)C#CC(C)(C)O
InChI	InChI=1S/C8H14O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,1-4H3

InChI Key

IHJUECRFYCQBMW-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C8H14O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,1-4H3

Property Name	Value
Molecular Formula	C8H14O2
Molecular Weight	142.1
AlogP	0.53
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	40.46
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H14O2

Molecular Weight

142.1

AlogP

0.53

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

40.46

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	142-30-3
NORMAN SUSDAT
FDA SRS	22RR53U71W
PubChem	8883
ChemSpider	8545.0

Resources

Reference

CAS NUMBER

142-30-3

NORMAN SUSDAT

FDA SRS

22RR53U71W

PubChem

8883

ChemSpider

8545.0

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

2,5-DIMETHYL-3-HEXYNE-2,5-DIOL

Structure

Physicochemical Descriptors

Cross References