EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZGH79M666G
EPA CompTox	DTXSID5062687

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZGH79M666G

EPA CompTox

DTXSID5062687


InChI Key	LLVCDRTZBYXKII-UHFFFAOYSA-N
Smiles	CC(C)CC(=O)C=Cc1ccccc1
InChI	InChI=1S/C13H16O/c1-11(2)10-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3

InChI Key

LLVCDRTZBYXKII-UHFFFAOYSA-N

Smiles

CC(C)CC(=O)C=Cc1ccccc1

InChI

InChI=1S/C13H16O/c1-11(2)10-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3

Property Name	Value
Molecular Formula	C13H16O1
Molecular Weight	188.12
AlogP	3.32
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

C13H16O1

Molecular Weight

188.12

AlogP

3.32

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

17.07

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2892-18-4
NORMAN SUSDAT
FDA SRS	ZGH79M666G
PubChem	95471
ChemSpider	4510678.0

Resources

Reference

CAS NUMBER

2892-18-4

NORMAN SUSDAT

FDA SRS

ZGH79M666G

PubChem

95471

ChemSpider

4510678.0

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

1-HEXEN-3-ONE, 5-METHYL-1-PHENYL-

Structure

Physicochemical Descriptors

Cross References