EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F7QBT899CI
EPA CompTox	DTXSID0041438

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F7QBT899CI

EPA CompTox

DTXSID0041438


InChI Key	HVDGAAPQCCUWDO-UHFFFAOYSA-N
Smiles	O=CC(C=CC1=C(C)CCCC1(C)C)C
InChI	InChI=1/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7-8,10-11H,5-6,9H2,1-4H3

InChI Key

HVDGAAPQCCUWDO-UHFFFAOYSA-N

Smiles

O=CC(C=CC1=C(C)CCCC1(C)C)C

InChI

InChI=1/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7-8,10-11H,5-6,9H2,1-4H3

Property Name	Value
Molecular Formula	C14H22O
Molecular Weight	206.17
AlogP	3.9
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

C14H22O

Molecular Weight

206.17

AlogP

3.9

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	32791-31-4
NORMAN SUSDAT
FDA SRS	F7QBT899CI
PubChem	122557

Resources

Reference

CAS NUMBER

32791-31-4

NORMAN SUSDAT

FDA SRS

F7QBT899CI

PubChem

122557

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-METHYL-4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-3-BUTENAL

Structure

Physicochemical Descriptors

Cross References