EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z7GF7D6YH6
EPA CompTox	DTXSID70189957

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z7GF7D6YH6

EPA CompTox

DTXSID70189957


InChI Key	YXVSURZEXVMUAM-UHFFFAOYSA-N
Smiles	CC(=O)c1cc(C)c(C)cc1O
InChI	InChI=1S/C10H12O2/c1-6-4-9(8(3)11)10(12)5-7(6)2/h4-5,12H,1-3H3

InChI Key

YXVSURZEXVMUAM-UHFFFAOYSA-N

Smiles

CC(=O)c1cc(C)c(C)cc1O

InChI

InChI=1S/C10H12O2/c1-6-4-9(8(3)11)10(12)5-7(6)2/h4-5,12H,1-3H3

Property Name	Value
Molecular Formula	C10H12O2
Molecular Weight	164.08
AlogP	2.21
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H12O2

Molecular Weight

164.08

AlogP

2.21

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

37.3

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	36436-65-4
NORMAN SUSDAT
FDA SRS	Z7GF7D6YH6
PubChem	118976
ChemSpider	6882.0

Resources

Reference

CAS NUMBER

36436-65-4

NORMAN SUSDAT

FDA SRS

Z7GF7D6YH6

PubChem

118976

ChemSpider

6882.0

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...

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

Last update: Monday, 3 November 2025

2'-HYDROXY-4',5'-DIMETHYLACETOPHENONE

Structure

Physicochemical Descriptors

Cross References