EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0066616

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0066616


InChI Key	HJUFGOPKAMIEDJ-UHFFFAOYSA-N
Smiles	CCOC(=O)C(Cc1cc(OC)ccc1OC)C(=O)OCC
InChI	InChI=1S/C16H22O6/c1-5-21-15(17)13(16(18)22-6-2)10-11-9-12(19-3)7-8-14(11)20-4/h7-9,13H,5-6,10H2,1-4H3

InChI Key

HJUFGOPKAMIEDJ-UHFFFAOYSA-N

Smiles

CCOC(=O)C(Cc1cc(OC)ccc1OC)C(=O)OCC

InChI

InChI=1S/C16H22O6/c1-5-21-15(17)13(16(18)22-6-2)10-11-9-12(19-3)7-8-14(11)20-4/h7-9,13H,5-6,10H2,1-4H3

Property Name	Value
Molecular Formula	C16H22O6
Molecular Weight	310.14
AlogP	1.99
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	71.06
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H22O6

Molecular Weight

310.14

AlogP

1.99

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

71.06

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	20452-51-1
NORMAN SUSDAT
PubChem	88546
ChemSpider	79892.0

Resources

Reference

CAS NUMBER

20452-51-1

NORMAN SUSDAT

PubChem

88546

ChemSpider

79892.0

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...

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Last update: Monday, 3 November 2025

PROPANEDIOIC ACID, [(2,5-DIMETHOXYPHENYL)METHYL]-, DIETHYL ESTER

Structure

Physicochemical Descriptors

Cross References