EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X72T4EQ4FQ
EPA CompTox	DTXSID001024651

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X72T4EQ4FQ

EPA CompTox

DTXSID001024651


InChI Key	CGKQZIULZRXRRJ-UHFFFAOYSA-N
Smiles	CCC(NC)C(=O)c1ccc2OCOc2c1
InChI	InChI=1S/C12H15NO3/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10/h4-6,9,13H,3,7H2,1-2H3

InChI Key

CGKQZIULZRXRRJ-UHFFFAOYSA-N

Smiles

CCC(NC)C(=O)c1ccc2OCOc2c1

InChI

InChI=1S/C12H15NO3/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10/h4-6,9,13H,3,7H2,1-2H3

Property Name	Value
Molecular Formula	C12H15N1O3
Molecular Weight	221.11
AlogP	1.6
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	47.56
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H15N1O3

Molecular Weight

221.11

AlogP

1.6

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

47.56

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	802575-11-7
NORMAN SUSDAT
FDA SRS	X72T4EQ4FQ
PubChem	56843046
ChemSpider	21106270.0

Resources

Reference

CAS NUMBER

802575-11-7

NORMAN SUSDAT

FDA SRS

X72T4EQ4FQ

PubChem

56843046

ChemSpider

21106270.0

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

2-METHYLAMINO-1-(3,4-METHYLENEDIOXYPHENYL)BUTAN-1-ONE

Structure

Physicochemical Descriptors

Cross References