EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	559W78R3BZ
EPA CompTox	DTXSID5052129

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

559W78R3BZ

EPA CompTox

DTXSID5052129


InChI Key	VEZKFOIEZCNFBT-UHFFFAOYSA-N
Smiles	O=C(CC)CC(C=1C=CC=CC1)(C)C
InChI	InChI=1/C13H18O/c1-4-12(14)10-13(2,3)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3

InChI Key

VEZKFOIEZCNFBT-UHFFFAOYSA-N

Smiles

O=C(CC)CC(C=1C=CC=CC1)(C)C

InChI

InChI=1/C13H18O/c1-4-12(14)10-13(2,3)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3

Property Name	Value
Molecular Formula	C13H18O
Molecular Weight	190.14
AlogP	3.33
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	17.07
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H18O

Molecular Weight

190.14

AlogP

3.33

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

17.07

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	4927-36-0
NORMAN SUSDAT
FDA SRS	559W78R3BZ
PubChem	78639

Resources

Reference

CAS NUMBER

4927-36-0

NORMAN SUSDAT

FDA SRS

559W78R3BZ

PubChem

78639

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

5-METHYL-5-PHENYLHEXAN-3-ONE

Structure

Physicochemical Descriptors

Cross References