EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SD2G66V598
EPA CompTox	DTXSID8063208

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SD2G66V598

EPA CompTox

DTXSID8063208


InChI Key	DDGBOLJFAMEBOE-UHFFFAOYSA-N
Smiles	O(CC)C(OCC)CC(C)C
InChI	InChI=1/C9H20O2/c1-5-10-9(11-6-2)7-8(3)4/h8-9H,5-7H2,1-4H3

InChI Key

DDGBOLJFAMEBOE-UHFFFAOYSA-N

Smiles

O(CC)C(OCC)CC(C)C

InChI

InChI=1/C9H20O2/c1-5-10-9(11-6-2)7-8(3)4/h8-9H,5-7H2,1-4H3

Property Name	Value
Molecular Formula	C9H20O2
Molecular Weight	160.15
AlogP	2.43
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	18.46
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H20O2

Molecular Weight

160.15

AlogP

2.43

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

18.46

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	3842-03-3
NORMAN SUSDAT
FDA SRS	SD2G66V598
PubChem	19695

Resources

Reference

CAS NUMBER

3842-03-3

NORMAN SUSDAT

FDA SRS

SD2G66V598

PubChem

19695

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

1,1-DIETHOXY-3-METHYLBUTANE

Structure

Physicochemical Descriptors

Cross References