EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I190284UXX
EPA CompTox	DTXSID40221772

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I190284UXX

EPA CompTox

DTXSID40221772


InChI Key	VDRGNAMREYBIHA-UHFFFAOYSA-N
Smiles	CCC1=CC(=C(C=C1OC)CCN)OC
InChI	InChI=1S/C12H19NO2/c1-4-9-7-12(15-3)10(5-6-13)8-11(9)14-2/h7-8H,4-6,13H2,1-3H3

InChI Key

VDRGNAMREYBIHA-UHFFFAOYSA-N

Smiles

CCC1=CC(=C(C=C1OC)CCN)OC

InChI

InChI=1S/C12H19NO2/c1-4-9-7-12(15-3)10(5-6-13)8-11(9)14-2/h7-8H,4-6,13H2,1-3H3

Property Name	Value
Molecular Formula	C12H19N1O2
Molecular Weight	209.14
AlogP	1.77
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	44.48
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H19N1O2

Molecular Weight

209.14

AlogP

1.77

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

44.48

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	71539-34-9
NORMAN SUSDAT
FDA SRS	I190284UXX
PubChem	24729233
ChemSpider	21106222.0

Resources

Reference

CAS NUMBER

71539-34-9

NORMAN SUSDAT

FDA SRS

I190284UXX

PubChem

24729233

ChemSpider

21106222.0

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

2,5-DIMETHOXY-4-ETHYLPHENETHYLAMINE

Structure

Physicochemical Descriptors

Cross References