EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TQ75HWB4YL
EPA CompTox	DTXSID80149587

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TQ75HWB4YL

EPA CompTox

DTXSID80149587


InChI Key	DWLJKCGOCUODFL-UHFFFAOYSA-N
Smiles	CCOC(=O)C(C)(C)N
InChI	InChI=1S/C6H13NO2/c1-4-9-5(8)6(2,3)7/h4,7H2,1-3H3

InChI Key

DWLJKCGOCUODFL-UHFFFAOYSA-N

Smiles

CCOC(=O)C(C)(C)N

InChI

InChI=1S/C6H13NO2/c1-4-9-5(8)6(2,3)7/h4,7H2,1-3H3

Property Name	Value
Molecular Formula	C6H13N1O2
Molecular Weight	131.09
AlogP	0.29
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	52.32
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H13N1O2

Molecular Weight

131.09

AlogP

0.29

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

52.32

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	1113-49-1
NORMAN SUSDAT
FDA SRS	TQ75HWB4YL
PubChem	70683
ChemSpider	63849.0

Resources

Reference

CAS NUMBER

1113-49-1

NORMAN SUSDAT

FDA SRS

TQ75HWB4YL

PubChem

70683

ChemSpider

63849.0

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

ETHYL 2-METHYLALANINATE

Structure

Physicochemical Descriptors

Cross References