EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40935322

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40935322


InChI Key	HIDQGLHUSVXEQZ-UHFFFAOYSA-N
Smiles	C1CC2C3CC(C2C1)C4(C3)OCCO4
InChI	InChI=1S/C12H18O2/c1-2-9-8-6-11(10(9)3-1)12(7-8)13-4-5-14-12/h8-11H,1-7H2

InChI Key

HIDQGLHUSVXEQZ-UHFFFAOYSA-N

Smiles

C1CC2C3CC(C2C1)C4(C3)OCCO4

InChI

InChI=1S/C12H18O2/c1-2-9-8-6-11(10(9)3-1)12(7-8)13-4-5-14-12/h8-11H,1-7H2

Property Name	Value
Molecular Formula	C12H18O2
Molecular Weight	194.13
AlogP	2.19
Hydrogen Bond Acceptor	2.0
Polar Surface Area	18.46
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H18O2

Molecular Weight

194.13

AlogP

2.19

Hydrogen Bond Acceptor

2.0

Polar Surface Area

18.46

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	15591-90-9
NORMAN SUSDAT
PubChem	85878
ChemSpider	77465.0

Resources

Reference

CAS NUMBER

15591-90-9

NORMAN SUSDAT

PubChem

85878

ChemSpider

77465.0

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...

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

Last update: Monday, 3 November 2025

OCTAHYDROSPIRO[1,3-DIOXOLANE-2,5'-[4,7]METHANOINDENE]

Structure

Physicochemical Descriptors

Cross References