EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AU7KY3E3V8
EPA CompTox	DTXSID6070641

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AU7KY3E3V8

EPA CompTox

DTXSID6070641


InChI Key	MZDVSWNINTYWCE-UHFFFAOYSA-N
Smiles	COc1cc(cc(OC)c1OCc1ccccc1)C(=O)CC(=O)OCc1ccccc1
InChI	InChI=1S/C25H24O6/c1-28-22-13-20(21(26)15-24(27)30-16-18-9-5-3-6-10-18)14-23(29-2)25(22)31-17-19-11-7-4-8-12-19/h3-14H,15-17H2,1-2H3

InChI Key

MZDVSWNINTYWCE-UHFFFAOYSA-N

Smiles

COc1cc(cc(OC)c1OCc1ccccc1)C(=O)CC(=O)OCc1ccccc1

InChI

InChI=1S/C25H24O6/c1-28-22-13-20(21(26)15-24(27)30-16-18-9-5-3-6-10-18)14-23(29-2)25(22)31-17-19-11-7-4-8-12-19/h3-14H,15-17H2,1-2H3

Property Name	Value
Molecular Formula	C25H24O6
Molecular Weight	420.16
AlogP	4.6
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	10.0
Polar Surface Area	71.06
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C25H24O6

Molecular Weight

420.16

AlogP

4.6

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

10.0

Polar Surface Area

71.06

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	67827-52-5
NORMAN SUSDAT
FDA SRS	AU7KY3E3V8
PubChem	105685
ChemSpider	95262.0

Resources

Reference

CAS NUMBER

67827-52-5

NORMAN SUSDAT

FDA SRS

AU7KY3E3V8

PubChem

105685

ChemSpider

95262.0

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

BENZENEPROPANOIC ACID, 3,5-DIMETHOXY-.BETA.-OXO-4-(PHENYLMETHOXY)-, PHENYLMETHYL ESTER

Structure

Physicochemical Descriptors

Cross References