EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0RS49U0NS5
EPA CompTox	DTXSID6065391

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0RS49U0NS5

EPA CompTox

DTXSID6065391


InChI Key	KZEIODCBVDXZSW-UHFFFAOYSA-N
Smiles	CCCCCC1(C)OCC(C)(C)CO1
InChI	InChI=1S/C12H24O2/c1-5-6-7-8-12(4)13-9-11(2,3)10-14-12/h5-10H2,1-4H3

InChI Key

KZEIODCBVDXZSW-UHFFFAOYSA-N

Smiles

CCCCCC1(C)OCC(C)(C)CO1

InChI

InChI=1S/C12H24O2/c1-5-6-7-8-12(4)13-9-11(2,3)10-14-12/h5-10H2,1-4H3

Property Name	Value
Molecular Formula	C12H24O2
Molecular Weight	200.18
AlogP	3.36
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	18.46
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H24O2

Molecular Weight

200.18

AlogP

3.36

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

18.46

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	13273-84-2
NORMAN SUSDAT
FDA SRS	0RS49U0NS5
PubChem	83287
ChemSpider	75149.0

Resources

Reference

CAS NUMBER

13273-84-2

NORMAN SUSDAT

FDA SRS

0RS49U0NS5

PubChem

83287

ChemSpider

75149.0

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

1,3-DIOXANE, 2,5,5-TRIMETHYL-2-PENTYL-

Structure

Physicochemical Descriptors

Cross References