EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G1L3HT4CMH
EPA CompTox	DTXSID0029133

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G1L3HT4CMH

EPA CompTox

DTXSID0029133


InChI Key	TXFPEBPIARQUIG-UHFFFAOYSA-N
Smiles	CC(=O)c1ccc(O)cc1
InChI	InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3

InChI Key

TXFPEBPIARQUIG-UHFFFAOYSA-N

Smiles

CC(=O)c1ccc(O)cc1

InChI

InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3

Property Name	Value
Molecular Formula	C8H8O2
Molecular Weight	136.05
AlogP	1.59
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.3
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H8O2

Molecular Weight

136.05

AlogP

1.59

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

37.3

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	99-93-4
NORMAN SUSDAT
FDA SRS	G1L3HT4CMH
PubChem	7469
ChemSpider	7189.0

Resources

Reference

CAS NUMBER

99-93-4

NORMAN SUSDAT

FDA SRS

G1L3HT4CMH

PubChem

7469

ChemSpider

7189.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

4-HYDROXYACETOPHENONE

Structure

Physicochemical Descriptors

Cross References