EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	519R9981PM
EPA CompTox	DTXSID80884148

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

519R9981PM

EPA CompTox

DTXSID80884148


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

InChI Key

JEWXYDDSLPIBBO-UHFFFAOYSA-N

Smiles

CCCCCC(C)(O)CC

InChI

InChI=1S/C9H20O/c1-4-6-7-8-9(3,10)5-2/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	5340-36-3
NORMAN SUSDAT
FDA SRS	519R9981PM
PubChem	21432
ChemSpider	20143.0

Resources

Reference

CAS NUMBER

5340-36-3

NORMAN SUSDAT

FDA SRS

519R9981PM

PubChem

21432

ChemSpider

20143.0

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

3-OCTANOL, 3-METHYL-

Structure

Physicochemical Descriptors

Cross References