NAPHTHALENE


Synonyms	Naphthalene
UNII	2166IN72UN
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	UFWIBTONFRDIAS-UHFFFAOYSA-N
Smiles	c1ccc2ccccc2c1
InChI	InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H8
Molecular Weight	128.17
AlogP	2.74
Hydrogen Bond Acceptor	0.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	0.0
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	10.0

Assay Description	Organism	Bioactivity
Repellent activity against Eysarcoris ventralis assessed as reduction in number of bugs at 1 umol measured after 30 min	Eysarcoris	80.4 %
Repellent activity against Eysarcoris ventralis assessed as reduction in number of bugs at 0.1 umol measured after 30 min	Eysarcoris	44.6 %
Repellent activity against Eysarcoris ventralis assessed as reduction in number of bugs at 0.01 umol measured after 30 min	Eysarcoris	40.7 %
Repellent activity against Eysarcoris ventralis assessed as reduction in number of bugs at 0.003 umol measured after 30 min	Eysarcoris	None

Cross References

Resources	Reference
ChEMBL	CHEMBL16293
FDA SRS	2166IN72UN
PDB	NPY
PubChem	931
SureChEMBL	SCHEMBL8953
ZINC	ZINC00967522

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).

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).