EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID90202112

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID90202112


InChI Key	PBWRFXQNNGSAQG-UTUOFQBUSA-N
Smiles	CC(C)[C@@]12C[C@@H]1C(=C)[C@@H](C2)OC(C)=O
InChI	InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3/t10-,11-,12+/m1/s1

InChI Key

PBWRFXQNNGSAQG-UTUOFQBUSA-N

Smiles

CC(C)[C@@]12C[C@@H]1C(=C)[C@@H](C2)OC(C)=O

InChI

InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3/t10-,11-,12+/m1/s1

Property Name	Value
Molecular Formula	C12H18O2
Molecular Weight	194.13
AlogP	2.54
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H18O2

Molecular Weight

194.13

AlogP

2.54

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	53833-85-5
NORMAN SUSDAT
PubChem	94266
ChemSpider	85073.0

Resources

Reference

CAS NUMBER

53833-85-5

NORMAN SUSDAT

PubChem

94266

ChemSpider

85073.0

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, and Henri Xhaard. EcoDrugPLUS: An advanced database for drug target conservation analysis and environmental risk assessment. Nucleic Acids Research. In press.

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BICYCLO(3.1.0)HEXAN-3-OL, 4-METHYLENE-1-(1-METHYLETHYL)-, ACETATE, (1ALPHA,3BETA,5ALPHA)-

Structure

Physicochemical Descriptors

Cross References