EcoDrugPlus


Synonyms	1-Octanol Octan-1-ol Octanol
Status
Molecule Category	Free-form
UNII	NV1779205D
EPA CompTox	DTXSID7021940

Synonyms

1-Octanol

Octan-1-ol

Octanol

Status

Molecule Category

Free-form

UNII

NV1779205D

EPA CompTox

DTXSID7021940


InChI Key	KBPLFHHGFOOTCA-UHFFFAOYSA-N
Smiles	CCCCCCCCO
InChI	InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

InChI Key

KBPLFHHGFOOTCA-UHFFFAOYSA-N

Smiles

CCCCCCCCO

InChI

InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

Property Name	Value
Molecular Formula	C8H18O
Molecular Weight	130.23
AlogP	2.34
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	20.23
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C8H18O

Molecular Weight

130.23

AlogP

2.34

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

20.23

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

9.0

Resources	Reference
ChEBI	16188
ChEMBL	CHEMBL26215
DrugBank	DB12452
FDA SRS	NV1779205D
Human Metabolome Database	HMDB0001183
Guide to Pharmacology	4278
KEGG	C00756
PDB	OC9
SureChEMBL	SCHEMBL8822
ZINC	ZINC000001532735

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

Human Metabolome Database

HMDB0001183

Guide to Pharmacology

KEGG

PDB

SureChEMBL

ZINC

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

OCTANOL

Structure

Physicochemical Descriptors

Cross References