EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FG6W76Y5ZC
EPA CompTox	DTXSID40241399

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FG6W76Y5ZC

EPA CompTox

DTXSID40241399


InChI Key	ZDINBUUATIMDHJ-UHFFFAOYSA-N
Smiles	CC(C)c1c(cc(cc1)C(=O)C)C(C)C
InChI	InChI=1S/C14H20O/c1-9(2)13-7-6-12(11(5)15)8-14(13)10(3)4/h6-10H,1-5H3

InChI Key

ZDINBUUATIMDHJ-UHFFFAOYSA-N

Smiles

CC(C)c1c(cc(cc1)C(=O)C)C(C)C

InChI

InChI=1S/C14H20O/c1-9(2)13-7-6-12(11(5)15)8-14(13)10(3)4/h6-10H,1-5H3

Property Name	Value
Molecular Formula	C14H20O1
Molecular Weight	204.15
AlogP	4.14
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H20O1

Molecular Weight

204.15

AlogP

4.14

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	94291-81-3
NORMAN SUSDAT
FDA SRS	FG6W76Y5ZC
PubChem	3024286
ChemSpider	21167439.0

Resources

Reference

CAS NUMBER

94291-81-3

NORMAN SUSDAT

FDA SRS

FG6W76Y5ZC

PubChem

3024286

ChemSpider

21167439.0

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-(3,4-BIS(1-METHYLETHYL)PHENYL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References