EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I5IA5A30LI
EPA CompTox	DTXSID00182815

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I5IA5A30LI

EPA CompTox

DTXSID00182815


InChI Key	DWTHYSZSRJOMSC-UHFFFAOYSA-N
Smiles	CC(=O)c1c(N)cc2OCOc2c1
InChI	InChI=1S/C9H9NO3/c1-5(11)6-2-8-9(3-7(6)10)13-4-12-8/h2-3H,4,10H2,1H3

InChI Key

DWTHYSZSRJOMSC-UHFFFAOYSA-N

Smiles

CC(=O)c1c(N)cc2OCOc2c1

InChI

InChI=1S/C9H9NO3/c1-5(11)6-2-8-9(3-7(6)10)13-4-12-8/h2-3H,4,10H2,1H3

Property Name	Value
Molecular Formula	C9H9N1O3
Molecular Weight	179.06
AlogP	1.2
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	61.55
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H9N1O3

Molecular Weight

179.06

AlogP

1.2

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

61.55

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	28657-75-2
NORMAN SUSDAT
FDA SRS	I5IA5A30LI
PubChem	120000
ChemSpider	107128.0

Resources

Reference

CAS NUMBER

28657-75-2

NORMAN SUSDAT

FDA SRS

I5IA5A30LI

PubChem

120000

ChemSpider

107128.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-(6-AMINO-1,3-BENZODIOXOL-5-YL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References