EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	452GFV2AFS
EPA CompTox	DTXSID5044574

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

452GFV2AFS

EPA CompTox

DTXSID5044574


InChI Key	MZZRKEIUNOYYDF-UHFFFAOYSA-N
Smiles	CC1C=C(C)CCC1C=O
InChI	InChI=1S/C9H14O/c1-7-3-4-9(6-10)8(2)5-7/h5-6,8-9H,3-4H2,1-2H3

InChI Key

MZZRKEIUNOYYDF-UHFFFAOYSA-N

Smiles

CC1C=C(C)CCC1C=O

InChI

InChI=1S/C9H14O/c1-7-3-4-9(6-10)8(2)5-7/h5-6,8-9H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C9H14O1
Molecular Weight	138.1
AlogP	2.18
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H14O1

Molecular Weight

138.1

AlogP

2.18

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	68039-49-6
NORMAN SUSDAT
FDA SRS	452GFV2AFS
PubChem	93375
ChemSpider	84299.0

Resources

Reference

CAS NUMBER

68039-49-6

NORMAN SUSDAT

FDA SRS

452GFV2AFS

PubChem

93375

ChemSpider

84299.0

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

2,4-DIMETHYL-3-CYCLOHEXENE-1-CARBOXALDEHYDE

Structure

Physicochemical Descriptors

Cross References