EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SI7098BB5P
EPA CompTox	DTXSID50863849

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SI7098BB5P

EPA CompTox

DTXSID50863849


InChI Key	MTNLKAOONWIMIT-UHFFFAOYSA-N
Smiles	O1C(OC(C)C1C)CCCCCC
InChI	InChI=1/C11H22O2/c1-4-5-6-7-8-11-12-9(2)10(3)13-11/h9-11H,4-8H2,1-3H3

InChI Key

MTNLKAOONWIMIT-UHFFFAOYSA-N

Smiles

O1C(OC(C)C1C)CCCCCC

InChI

InChI=1/C11H22O2/c1-4-5-6-7-8-11-12-9(2)10(3)13-11/h9-11H,4-8H2,1-3H3

Property Name	Value
Molecular Formula	C11H22O2
Molecular Weight	186.16
AlogP	3.11
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	18.46
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H22O2

Molecular Weight

186.16

AlogP

3.11

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

18.46

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	6454-22-4
NORMAN SUSDAT
FDA SRS	SI7098BB5P
PubChem	94886

Resources

Reference

CAS NUMBER

6454-22-4

NORMAN SUSDAT

FDA SRS

SI7098BB5P

PubChem

94886

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...

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Last update: Monday, 3 November 2025

2-HEXYL-4,5-DIMETHYL-1,3-DIOXOLANE

Structure

Physicochemical Descriptors

Cross References