EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6052409

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6052409


InChI Key	OEFUEUWVTAXZDS-PTRXPTGYSA-N
Smiles	CC1(C)C2C[C@H]1C1=CC(=O)CCC1C2
InChI	InChI=1S/C13H18O/c1-13(2)9-5-8-3-4-10(14)7-11(8)12(13)6-9/h7-9,12H,3-6H2,1-2H3/t8-,9+,12+/m1/s1

InChI Key

OEFUEUWVTAXZDS-PTRXPTGYSA-N

Smiles

CC1(C)C2C[C@H]1C1=CC(=O)CCC1C2

InChI

InChI=1S/C13H18O/c1-13(2)9-5-8-3-4-10(14)7-11(8)12(13)6-9/h7-9,12H,3-6H2,1-2H3/t8-,9+,12+/m1/s1

Property Name	Value
Molecular Formula	C13H18O1
Molecular Weight	190.14
AlogP	2.96
Hydrogen Bond Acceptor	1.0
Polar Surface Area	17.07
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H18O1

Molecular Weight

190.14

AlogP

2.96

Hydrogen Bond Acceptor

1.0

Polar Surface Area

17.07

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	68433-81-8
NORMAN SUSDAT
PubChem	12729602
ChemSpider	2299229.0

Resources

Reference

CAS NUMBER

68433-81-8

NORMAN SUSDAT

PubChem

12729602

ChemSpider

2299229.0

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

(1R,3S,4AR)-2,2-DIMETHYL-2,3,4,4A,5,6-HEXAHYDRO-1,3-METHANONAPHTHALEN-7(1H)-ONE

Structure

Physicochemical Descriptors

Cross References