EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TA7UWG59F9
EPA CompTox	DTXSID301020884

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TA7UWG59F9

EPA CompTox

DTXSID301020884


InChI Key	HEPHYCJJLAUKSB-UHFFFAOYSA-N
Smiles	O=CC(C)CC=1C=CC=CC1
InChI	InChI=1/C10H12O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3

InChI Key

HEPHYCJJLAUKSB-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1/C10H12O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3

Property Name	Value
Molecular Formula	C10H12O
Molecular Weight	148.09
AlogP	2.06
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H12O

Molecular Weight

148.09

AlogP

2.06

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	5445-77-2
NORMAN SUSDAT
FDA SRS	TA7UWG59F9
PubChem	95593

Resources

Reference

CAS NUMBER

5445-77-2

NORMAN SUSDAT

FDA SRS

TA7UWG59F9

PubChem

95593

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-3-PHENYLPROPIONALDEHYDE

Structure

Physicochemical Descriptors

Cross References