EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YAZ4V2CCA6
EPA CompTox	DTXSID10985278

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YAZ4V2CCA6

EPA CompTox

DTXSID10985278


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

InChI Key

UQKHXPAWOMZBLN-UHFFFAOYSA-N

Smiles

OCCCC(C)C(C)CCC

InChI

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

Property Name	Value
Molecular Formula	C10H22O
Molecular Weight	158.17
AlogP	2.83
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	20.23
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H22O

Molecular Weight

158.17

AlogP

2.83

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

20.23

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	66719-32-2
NORMAN SUSDAT
FDA SRS	YAZ4V2CCA6
PubChem	3017707

Resources

Reference

CAS NUMBER

66719-32-2

NORMAN SUSDAT

FDA SRS

YAZ4V2CCA6

PubChem

3017707

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, 23^rd March 2026

4,5-DIMETHYLOCTAN-1-OL

Structure

Physicochemical Descriptors

Cross References