EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80870167

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80870167


InChI Key	VKEQBMCRQDSRET-UHFFFAOYSA-N
Smiles	CNC(C)C(=O)c1ccc2OCOc2c1
InChI	InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3

InChI Key

VKEQBMCRQDSRET-UHFFFAOYSA-N

Smiles

CNC(C)C(=O)c1ccc2OCOc2c1

InChI

InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3

Property Name	Value
Molecular Formula	C11H13N1O3
Molecular Weight	207.09
AlogP	1.21
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	47.56
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H13N1O3

Molecular Weight

207.09

AlogP

1.21

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

47.56

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	186028-79-5
NORMAN SUSDAT
PubChem	45789647
ChemSpider	21106350.0

Resources

Reference

CAS NUMBER

186028-79-5

NORMAN SUSDAT

PubChem

45789647

ChemSpider

21106350.0

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-(2H-1,3-BENZODIOXOL-5-YL)-2-(METHYLAMINO)PROPAN-1-ONE

Structure

Physicochemical Descriptors

Cross References