EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C22VEG5ETH
EPA CompTox	DTXSID60219030

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C22VEG5ETH

EPA CompTox

DTXSID60219030


InChI Key	RWIFGUZXEVRXFN-UHFFFAOYSA-N
Smiles	Cc1cc2c(C(=O)C(C)(C)C2)c(C)c1
InChI	InChI=1S/C13H16O/c1-8-5-9(2)11-10(6-8)7-13(3,4)12(11)14/h5-6H,7H2,1-4H3

InChI Key

RWIFGUZXEVRXFN-UHFFFAOYSA-N

Smiles

Cc1cc2c(C(=O)C(C)(C)C2)c(C)c1

InChI

InChI=1S/C13H16O/c1-8-5-9(2)11-10(6-8)7-13(3,4)12(11)14/h5-6H,7H2,1-4H3

Property Name	Value
Molecular Formula	C13H16O1
Molecular Weight	188.12
AlogP	3.07
Hydrogen Bond Acceptor	1.0
Polar Surface Area	17.07
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H16O1

Molecular Weight

188.12

AlogP

3.07

Hydrogen Bond Acceptor

1.0

Polar Surface Area

17.07

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	6898-20-0
NORMAN SUSDAT
FDA SRS	C22VEG5ETH
PubChem	81322
ChemSpider	73372.0

Resources

Reference

CAS NUMBER

6898-20-0

NORMAN SUSDAT

FDA SRS

C22VEG5ETH

PubChem

81322

ChemSpider

73372.0

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

2,2,5,7-TETRAMETHYLINDAN-1-ONE

Structure

Physicochemical Descriptors

Cross References