EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	23O5EV975S
EPA CompTox	DTXSID501015360

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

23O5EV975S

EPA CompTox

DTXSID501015360


InChI Key	YXWWHNCQZBVZPV-UHFFFAOYSA-N
Smiles	O=C(C=1C=CC=CC1C)C
InChI	InChI=1/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H3

InChI Key

YXWWHNCQZBVZPV-UHFFFAOYSA-N

Smiles

O=C(C=1C=CC=CC1C)C

InChI

InChI=1/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H3

Property Name	Value
Molecular Formula	C9H10O
Molecular Weight	134.07
AlogP	2.2
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

C9H10O

Molecular Weight

134.07

AlogP

2.2

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	577-16-2
NORMAN SUSDAT
FDA SRS	23O5EV975S
PubChem	11340

Resources

Reference

CAS NUMBER

577-16-2

NORMAN SUSDAT

FDA SRS

23O5EV975S

PubChem

11340

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-METHYLACETOPHENONE

Structure

Physicochemical Descriptors

Cross References