OCTANOL

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Search structure


Synonyms	1-Octanol Octan-1-ol
UNII	NV1779205D
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


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

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H18O
Molecular Weight	130.23
AlogP	2.8
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

Assay Description	Organism	Bioactivity	Reference
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 0.0625 mg/ml measured after 48 hr under microscope	Bursaphelenchus xylophilus	None
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 0.125 mg/ml measured after 48 hr under microscope	Bursaphelenchus xylophilus	None
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 0.25 mg/ml measured after 48 hr under microscope	Bursaphelenchus xylophilus	17.0 %
Nematicidal activity against Bursaphelenchus xylophilus at 0.5 mg/ml measured after 48 hr under microscope	Bursaphelenchus xylophilus	100.0 %
Antifungal activity against Saccharomyces cerevisiae ATCC 7754 assessed as reduction in plasma membrane fluidity at 100 ug/mL	Saccharomyces cerevisiae	None
Fungitoxicity against Colletotrichum gloeosporioides assessed as mycelial growth inhibition by poisoned food technique	Colletotrichum gloeosporioides	2290867.65 nM		Fungitoxicity against Colletotrichum gloeosporioides assessed as mycelial growth inhibition by poisoned food technique	Colletotrichum gloeosporioides	87.0 mg/L
Antifungal activity against Saccharomyces cerevisiae ATCC 7754 after 48 hr by microdilution method	Saccharomyces cerevisiae	800.0 ug ml-1		Antifungal activity against Saccharomyces cerevisiae ATCC 7754 after 48 hr by microdilution method	Saccharomyces cerevisiae	200.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL26215
FDA SRS	NV1779205D
PDB	OC9
PubChem	957
SureChEMBL	SCHEMBL8822
ZINC	ZINC01532735

CONTENTS

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).