EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3UZX3RBK5N
EPA CompTox	DTXSID40227613

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3UZX3RBK5N

EPA CompTox

DTXSID40227613


InChI Key	QSHOOPIYPOINNH-UHFFFAOYSA-N
Smiles	CCC1OCC(C)(C)CO1
InChI	InChI=1S/C8H16O2/c1-4-7-9-5-8(2,3)6-10-7/h7H,4-6H2,1-3H3

InChI Key

QSHOOPIYPOINNH-UHFFFAOYSA-N

Smiles

CCC1OCC(C)(C)CO1

InChI

InChI=1S/C8H16O2/c1-4-7-9-5-8(2,3)6-10-7/h7H,4-6H2,1-3H3

Property Name	Value
Molecular Formula	C8H16O2
Molecular Weight	144.12
AlogP	1.8
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	18.46
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H16O2

Molecular Weight

144.12

AlogP

1.8

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

18.46

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	768-58-1
NORMAN SUSDAT
FDA SRS	3UZX3RBK5N
PubChem	69852
ChemSpider	63048.0

Resources

Reference

CAS NUMBER

768-58-1

NORMAN SUSDAT

FDA SRS

3UZX3RBK5N

PubChem

69852

ChemSpider

63048.0

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-ETHYL-5,5-DIMETHYL-1,3-DIOXANE

Structure

Physicochemical Descriptors

Cross References