EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8F20OEI0MV
EPA CompTox	DTXSID1021584

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8F20OEI0MV

EPA CompTox

DTXSID1021584


InChI Key	MTZWHHIREPJPTG-UHFFFAOYSA-N
Smiles	CC(=CC(=O)C=C(C)C)C
InChI	InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3

InChI Key

MTZWHHIREPJPTG-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3

Property Name	Value
Molecular Formula	C9H14O1
Molecular Weight	138.1
AlogP	2.49
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H14O1

Molecular Weight

138.1

AlogP

2.49

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	504-20-1
NORMAN SUSDAT
FDA SRS	8F20OEI0MV
PubChem	10438
ChemSpider	10007.0

Resources

Reference

CAS NUMBER

504-20-1

NORMAN SUSDAT

FDA SRS

8F20OEI0MV

PubChem

10438

ChemSpider

10007.0

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

PHORONE

Structure

Physicochemical Descriptors

Cross References