EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3ENR33265E
EPA CompTox	DTXSID30388848

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3ENR33265E

EPA CompTox

DTXSID30388848


InChI Key	RSDBPMOXIPCTPN-UHFFFAOYSA-N
Smiles	CC(CC1=C(C=CC(=C1)OC)OC)NC
InChI	InChI=1S/C12H19NO2/c1-9(13-2)7-10-8-11(14-3)5-6-12(10)15-4/h5-6,8-9,13H,7H2,1-4H3

InChI Key

RSDBPMOXIPCTPN-UHFFFAOYSA-N

Smiles

CC(CC1=C(C=CC(=C1)OC)OC)NC

InChI

InChI=1S/C12H19NO2/c1-9(13-2)7-10-8-11(14-3)5-6-12(10)15-4/h5-6,8-9,13H,7H2,1-4H3

Property Name	Value
Molecular Formula	C12H19N1O2
Molecular Weight	209.14
AlogP	1.85
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	30.49
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H19N1O2

Molecular Weight

209.14

AlogP

1.85

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

30.49

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	54687-43-3
NORMAN SUSDAT
FDA SRS	3ENR33265E
PubChem	3048401
ChemSpider	2310630.0

Resources

Reference

CAS NUMBER

54687-43-3

NORMAN SUSDAT

FDA SRS

3ENR33265E

PubChem

3048401

ChemSpider

2310630.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

METHYL-DMA

Structure

Physicochemical Descriptors

Cross References