EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6ELC2PL542
EPA CompTox	DTXSID30868312

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6ELC2PL542

EPA CompTox

DTXSID30868312


InChI Key	GNONYQJSCSRZOC-UHFFFAOYSA-N
Smiles	CCC(=O)C1CCC(C)(C)c2ccccc12
InChI	InChI=1S/C15H20O/c1-4-14(16)12-9-10-15(2,3)13-8-6-5-7-11(12)13/h5-8,12H,4,9-10H2,1-3H3

InChI Key

GNONYQJSCSRZOC-UHFFFAOYSA-N

Smiles

CCC(=O)C1CCC(C)(C)c2ccccc12

InChI

InChI=1S/C15H20O/c1-4-14(16)12-9-10-15(2,3)13-8-6-5-7-11(12)13/h5-8,12H,4,9-10H2,1-3H3

Property Name	Value
Molecular Formula	C15H20O1
Molecular Weight	216.15
AlogP	3.82
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C15H20O1

Molecular Weight

216.15

AlogP

3.82

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	74499-60-8
NORMAN SUSDAT
FDA SRS	6ELC2PL542
PubChem	166445
ChemSpider	145686.0

Resources

Reference

CAS NUMBER

74499-60-8

NORMAN SUSDAT

FDA SRS

6ELC2PL542

PubChem

166445

ChemSpider

145686.0

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

1-(1,2,3,4-TETRAHYDRO-4,4-DIMETHYL-1-NAPHTHALENYL)-1-PROPANONE

Structure

Physicochemical Descriptors

Cross References