EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID801002221

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID801002221


InChI Key	NAXYTJIPVBENDF-UHFFFAOYSA-N
Smiles	O1C(C)C1(C)CC(C)(C)CC
InChI	InChI=1/C10H20O/c1-6-9(3,4)7-10(5)8(2)11-10/h8H,6-7H2,1-5H3

InChI Key

NAXYTJIPVBENDF-UHFFFAOYSA-N

Smiles

O1C(C)C1(C)CC(C)(C)CC

InChI

InChI=1/C10H20O/c1-6-9(3,4)7-10(5)8(2)11-10/h8H,6-7H2,1-5H3

Property Name	Value
Molecular Formula	C10H20O
Molecular Weight	156.15
AlogP	2.99
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	12.53
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H20O

Molecular Weight

156.15

AlogP

2.99

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

12.53

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	81786-71-2
NORMAN SUSDAT
PubChem	5743701

Resources

Reference

CAS NUMBER

81786-71-2

NORMAN SUSDAT

PubChem

5743701

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-(2,2-DIMETHYLBUTYL)-2,3-DIMETHYLOXIRANE

Structure

Physicochemical Descriptors

Cross References