EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20894842

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20894842


InChI Key	MJEMIOXXNCZZFK-UHFFFAOYSA-N
Smiles	CCNC(C)C(=O)C1=CC2=C(C=C1)OCO2
InChI	InChI=1S/C12H15NO3/c1-3-13-8(2)12(14)9-4-5-10-11(6-9)16-7-15-10/h4-6,8,13H,3,7H2,1-2H3

InChI Key

MJEMIOXXNCZZFK-UHFFFAOYSA-N

Smiles

CCNC(C)C(=O)C1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C12H15NO3/c1-3-13-8(2)12(14)9-4-5-10-11(6-9)16-7-15-10/h4-6,8,13H,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	1112937-64-0
NORMAN SUSDAT
PubChem	57252245
ChemSpider	21106271.0

Resources

Reference

CAS NUMBER

1112937-64-0

NORMAN SUSDAT

PubChem

57252245

ChemSpider

21106271.0

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-ETHYLAMINO-1-(3,4-METHYLENEDIOXYPHENYL)PROPAN-1-ONE (ETHYLONE)

Structure

Physicochemical Descriptors

Cross References