EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1E564V2EQV
EPA CompTox	DTXSID80866005

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1E564V2EQV

EPA CompTox

DTXSID80866005


InChI Key	RLFLIPVJQTWXKR-UHFFFAOYSA-N
Smiles	O=CC(C)CCC=1C=CC=CC1
InChI	InChI=1/C11H14O/c1-10(9-12)7-8-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3

InChI Key

RLFLIPVJQTWXKR-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1/C11H14O/c1-10(9-12)7-8-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3

Property Name	Value
Molecular Formula	C11H14O
Molecular Weight	162.1
AlogP	2.45
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	17.07
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H14O

Molecular Weight

162.1

AlogP

2.45

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

17.07

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	40654-82-8
NORMAN SUSDAT
FDA SRS	1E564V2EQV
PubChem	62911

Resources

Reference

CAS NUMBER

40654-82-8

NORMAN SUSDAT

FDA SRS

1E564V2EQV

PubChem

62911

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-PHENYLBUTYRALDEHYDE

Structure

Physicochemical Descriptors

Cross References