EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I38JIM8KS0
EPA CompTox	DTXSID5060855

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I38JIM8KS0

EPA CompTox

DTXSID5060855


InChI Key	KBCNUEXDHWDIFX-UHFFFAOYSA-N
Smiles	CCCCCCC(C)(C)O
InChI	InChI=1S/C9H20O/c1-4-5-6-7-8-9(2,3)10/h10H,4-8H2,1-3H3

InChI Key

KBCNUEXDHWDIFX-UHFFFAOYSA-N

Smiles

CCCCCCC(C)(C)O

InChI

InChI=1S/C9H20O/c1-4-5-6-7-8-9(2,3)10/h10H,4-8H2,1-3H3

Property Name	Value
Molecular Formula	C9H20O1
Molecular Weight	144.15
AlogP	2.73
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	20.23
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H20O1

Molecular Weight

144.15

AlogP

2.73

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

20.23

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	628-44-4
NORMAN SUSDAT
FDA SRS	I38JIM8KS0
PubChem	69406
ChemSpider	62614.0

Resources

Reference

CAS NUMBER

628-44-4

NORMAN SUSDAT

FDA SRS

I38JIM8KS0

PubChem

69406

ChemSpider

62614.0

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

2-OCTANOL, 2-METHYL-

Structure

Physicochemical Descriptors

Cross References