EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID30893725

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID30893725


InChI Key	LYGZOGDWCOYSGJ-UHFFFAOYSA-N
Smiles	CC(C)(O)C(=O)C1=CC=C(OC2=CC=C(C=C2)C(=O)C(C)(C)O)C=C1
InChI	InChI=1S/C20H22O5/c1-19(2,23)17(21)13-5-9-15(10-6-13)25-16-11-7-14(8-12-16)18(22)20(3,4)24/h5-12,23-24H,1-4H3

InChI Key

LYGZOGDWCOYSGJ-UHFFFAOYSA-N

Smiles

CC(C)(O)C(=O)C1=CC=C(OC2=CC=C(C=C2)C(=O)C(C)(C)O)C=C1

InChI

InChI=1S/C20H22O5/c1-19(2,23)17(21)13-5-9-15(10-6-13)25-16-11-7-14(8-12-16)18(22)20(3,4)24/h5-12,23-24H,1-4H3

Property Name	Value
Molecular Formula	C20H22O5
Molecular Weight	342.15
AlogP	3.39
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	83.83
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H22O5

Molecular Weight

342.15

AlogP

3.39

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

83.83

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	71868-15-0
NORMAN SUSDAT
PubChem	20262752

Resources

Reference

CAS NUMBER

71868-15-0

NORMAN SUSDAT

PubChem

20262752

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

DIFUNCTIONAL Α-HYDROXY KETONE

Structure

Physicochemical Descriptors

Cross References