EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6QXA88ATN9
EPA CompTox	DTXSID5068233

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6QXA88ATN9

EPA CompTox

DTXSID5068233


InChI Key	YDQLGNDCYHZHEE-UHFFFAOYSA-N
Smiles	CCOC(OCC)c1cc2c(OCO2)cc1
InChI	InChI=1S/C12H16O4/c1-3-13-12(14-4-2)9-5-6-10-11(7-9)16-8-15-10/h5-7,12H,3-4,8H2,1-2H3

InChI Key

YDQLGNDCYHZHEE-UHFFFAOYSA-N

Smiles

CCOC(OCC)c1cc2c(OCO2)cc1

InChI

InChI=1S/C12H16O4/c1-3-13-12(14-4-2)9-5-6-10-11(7-9)16-8-15-10/h5-7,12H,3-4,8H2,1-2H3

Property Name	Value
Molecular Formula	C12H16O4
Molecular Weight	224.1
AlogP	2.49
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	36.92
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H16O4

Molecular Weight

224.1

AlogP

2.49

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

36.92

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	40527-42-2
NORMAN SUSDAT
FDA SRS	6QXA88ATN9
PubChem	95136
ChemSpider	85845.0

Resources

Reference

CAS NUMBER

40527-42-2

NORMAN SUSDAT

FDA SRS

6QXA88ATN9

PubChem

95136

ChemSpider

85845.0

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

1,3-BENZODIOXOLE, 5-(DIETHOXYMETHYL)-

Structure

Physicochemical Descriptors

Cross References