EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2Y6VQU63E8
EPA CompTox	DTXSID201016521

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2Y6VQU63E8

EPA CompTox

DTXSID201016521


InChI Key	IRVLBORJKFZWMI-JQWIXIFHSA-N
Smiles	CCN(C)[C@@H](C)[C@H](O)c1ccccc1
InChI	InChI=1S/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/t10-,12-/m0/s1

InChI Key

IRVLBORJKFZWMI-JQWIXIFHSA-N

Smiles

CCN(C)[C@@H](C)[C@H](O)c1ccccc1

InChI

InChI=1S/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/t10-,12-/m0/s1

Property Name	Value
Molecular Formula	C12H19NO
Molecular Weight	193.15
AlogP	2.06
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	23.47
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H19NO

Molecular Weight

193.15

AlogP

2.06

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

23.47

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	48141-64-6
NORMAN SUSDAT
FDA SRS	2Y6VQU63E8
PubChem	94532

Resources

Reference

CAS NUMBER

48141-64-6

NORMAN SUSDAT

FDA SRS

2Y6VQU63E8

PubChem

94532

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

ETAFEDRINE

Structure

Physicochemical Descriptors

Cross References