EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5X9P91566R
EPA CompTox	DTXSID8052198

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5X9P91566R

EPA CompTox

DTXSID8052198


InChI Key	AQZGPSLYZOOYQP-UHFFFAOYSA-N
Smiles	CC(C)CCOCCC(C)C
InChI	InChI=1S/C10H22O/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3

InChI Key

AQZGPSLYZOOYQP-UHFFFAOYSA-N

Smiles

CC(C)CCOCCC(C)C

InChI

InChI=1S/C10H22O/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3

Property Name	Value
Molecular Formula	C10H22O1
Molecular Weight	158.17
AlogP	3.1
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	9.23
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H22O1

Molecular Weight

158.17

AlogP

3.1

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

9.23

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	544-01-4
NORMAN SUSDAT
FDA SRS	5X9P91566R
PubChem	10989
ChemSpider	10524.0

Resources

Reference

CAS NUMBER

544-01-4

NORMAN SUSDAT

FDA SRS

5X9P91566R

PubChem

10989

ChemSpider

10524.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ISOAMYL ETHER

Structure

Physicochemical Descriptors

Cross References