EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WTI50ROZ5V
EPA CompTox	DTXSID30991235

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WTI50ROZ5V

EPA CompTox

DTXSID30991235


InChI Key	ABDMBNAKYBUEEX-DOLQZWNJSA-N
Smiles	CCOC(=O)[C@@H]1[C@H]2CC[C@H](C[C@@H]1O)N2C
InChI	InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3/t7-,8-,9+,10-/m1/s1

InChI Key

ABDMBNAKYBUEEX-DOLQZWNJSA-N

Smiles

CCOC(=O)[C@@H]1[C@H]2CC[C@H](C[C@@H]1O)N2C

InChI

InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3/t7-,8-,9+,10-/m1/s1

Property Name	Value
Molecular Formula	C11H19N1O3
Molecular Weight	213.14
AlogP	0.39
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	49.77
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H19N1O3

Molecular Weight

213.14

AlogP

0.39

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

49.77

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	70939-97-8
NORMAN SUSDAT
FDA SRS	WTI50ROZ5V
PubChem	155580
ChemSpider	137049.0

Resources

Reference

CAS NUMBER

70939-97-8

NORMAN SUSDAT

FDA SRS

WTI50ROZ5V

PubChem

155580

ChemSpider

137049.0

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

ETHYLECGONINE

Structure

Physicochemical Descriptors

Cross References