EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID20724130

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID20724130


InChI Key	PBLWMCQDAGOTPV-HTLJXXAVSA-N
Smiles	CC(C)[C@@]12CC1C(=C)C(=O)C2
InChI	InChI=1S/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3/t8?,10-/m0/s1

InChI Key

PBLWMCQDAGOTPV-HTLJXXAVSA-N

Smiles

CC(C)[C@@]12CC1C(=C)C(=O)C2

InChI

InChI=1S/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3/t8?,10-/m0/s1

Property Name	Value
Molecular Formula	C10H14O
Molecular Weight	150.1
AlogP	2.18
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H14O

Molecular Weight

150.1

AlogP

2.18

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	67690-48-6
NORMAN SUSDAT
PubChem	439592
ChemSpider	388673.0

Resources

Reference

CAS NUMBER

67690-48-6

NORMAN SUSDAT

PubChem

439592

ChemSpider

388673.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

(1S)-4-METHYLIDENE-1-(PROPAN-2-YL)BICYCLO[3.1.0]HEXAN-3-ONE

Structure

Physicochemical Descriptors

Cross References