EcoDrugPlus


Molecule Category	Free-form
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 ...

Molecule Category

Free-form

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 ...


InChI Key	PTJRUVSNPRYCNO-JGVFFNPUSA-N
Smiles	CC1(C)OC(=O)[C@H]2CC=CC[C@@H]12
InChI	InChI=1S/C10H14O2/c1-10(2)8-6-4-3-5-7(8)9(11)12-10/h3-4,7-8H,5-6H2,1-2H3/t7-,8+/m0/s1

InChI Key

PTJRUVSNPRYCNO-JGVFFNPUSA-N

Smiles

CC1(C)OC(=O)[C@H]2CC=CC[C@@H]12

InChI

InChI=1S/C10H14O2/c1-10(2)8-6-4-3-5-7(8)9(11)12-10/h3-4,7-8H,5-6H2,1-2H3/t7-,8+/m0/s1

Property Name	Value
Molecular Formula	C10H14O2
Molecular Weight	166.22
AlogP	1.74
Hydrogen Bond Acceptor	2.0
Polar Surface Area	26.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H14O2

Molecular Weight

166.22

AlogP

1.74

Hydrogen Bond Acceptor

2.0

Polar Surface Area

26.3

Heavy Atoms

12.0

Resources	Reference
ChEMBL	CHEMBL2228348

Resources

Reference

ChEMBL

CHEMBL2228348


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).

(+/-)-4,4-DIMETHYL-CIS-3-OXABICYCLO[4.3.0]NON-7-EN-2-ONE

Structure

Physicochemical Descriptors

Cross References