EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	11661U1ZEN
EPA CompTox	DTXSID9061702

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

11661U1ZEN

EPA CompTox

DTXSID9061702


InChI Key	YNPDFBFVMJNGKZ-UHFFFAOYSA-N
Smiles	CC(=O)c1c(O)ccc(C)c1
InChI	InChI=1S/C9H10O2/c1-6-3-4-9(11)8(5-6)7(2)10/h3-5,11H,1-2H3

InChI Key

YNPDFBFVMJNGKZ-UHFFFAOYSA-N

Smiles

CC(=O)c1c(O)ccc(C)c1

InChI

InChI=1S/C9H10O2/c1-6-3-4-9(11)8(5-6)7(2)10/h3-5,11H,1-2H3

Property Name	Value
Molecular Formula	C9H10O2
Molecular Weight	150.07
AlogP	1.9
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.3
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H10O2

Molecular Weight

150.07

AlogP

1.9

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

37.3

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	1450-72-2
NORMAN SUSDAT
FDA SRS	11661U1ZEN
PubChem	15068
ChemSpider	14340.0

Resources

Reference

CAS NUMBER

1450-72-2

NORMAN SUSDAT

FDA SRS

11661U1ZEN

PubChem

15068

ChemSpider

14340.0

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

1-(2-HYDROXY-5-METHYLPHENYL)ETHANONE

Structure

Physicochemical Descriptors

Cross References