EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MU5XA8NUP6
EPA CompTox	DTXSID60167163

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MU5XA8NUP6

EPA CompTox

DTXSID60167163


InChI Key	RUOPAUDVYRHXDB-UHFFFAOYSA-N
Smiles	CC(=O)c1c(O)cccc1OCC(O)COc1cccc(O)c1C(C)=O
InChI	InChI=1S/C19H20O7/c1-11(20)18-14(23)5-3-7-16(18)25-9-13(22)10-26-17-8-4-6-15(24)19(17)12(2)21/h3-8,13,22-24H,9-10H2,1-2H3

InChI Key

RUOPAUDVYRHXDB-UHFFFAOYSA-N

Smiles

CC(=O)c1c(O)cccc1OCC(O)COc1cccc(O)c1C(C)=O

InChI

InChI=1S/C19H20O7/c1-11(20)18-14(23)5-3-7-16(18)25-9-13(22)10-26-17-8-4-6-15(24)19(17)12(2)21/h3-8,13,22-24H,9-10H2,1-2H3

Property Name	Value
Molecular Formula	C19H20O7
Molecular Weight	360.12
AlogP	2.32
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	113.29
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C19H20O7

Molecular Weight

360.12

AlogP

2.32

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

113.29

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	16150-44-0
NORMAN SUSDAT
FDA SRS	MU5XA8NUP6
PubChem	85303
ChemSpider	76932.0

Resources

Reference

CAS NUMBER

16150-44-0

NORMAN SUSDAT

FDA SRS

MU5XA8NUP6

PubChem

85303

ChemSpider

76932.0

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

ACETOPHENONE, 2',2'''-(2-HYDROXYTRIMETHYLENEDIOXY)BIS(6-HYDROXY-

Structure

Physicochemical Descriptors

Cross References