EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P6UR3234YQ
EPA CompTox	DTXSID90601525

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P6UR3234YQ

EPA CompTox

DTXSID90601525


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

InChI Key

FLXQOLCTCZGMFH-UHFFFAOYSA-N

Smiles

CCC(OCC)OCC(C)C

InChI

InChI=1S/C9H20O2/c1-5-9(10-6-2)11-7-8(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	67234-04-2
NORMAN SUSDAT
FDA SRS	P6UR3234YQ

Resources

Reference

CAS NUMBER

67234-04-2

NORMAN SUSDAT

FDA SRS

P6UR3234YQ

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-ISOBUTOXY-1-ETHOXYPROPANE

Structure

Physicochemical Descriptors

Cross References