EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HLP4QA9RFA
EPA CompTox	DTXSID301032279

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HLP4QA9RFA

EPA CompTox

DTXSID301032279


InChI Key	YCKAGGHNUHZKCL-UHFFFAOYSA-N
Smiles	CC(C)OC(=O)C=C(C)N
InChI	InChI=1S/C7H13NO2/c1-5(2)10-7(9)4-6(3)8/h4-5H,8H2,1-3H3

InChI Key

YCKAGGHNUHZKCL-UHFFFAOYSA-N

Smiles

CC(C)OC(=O)C=C(C)N

InChI

InChI=1S/C7H13NO2/c1-5(2)10-7(9)4-6(3)8/h4-5H,8H2,1-3H3

Property Name	Value
Molecular Formula	C7H13N1O2
Molecular Weight	143.09
AlogP	0.8
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	52.32
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H13N1O2

Molecular Weight

143.09

AlogP

0.8

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

52.32

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	14205-46-0
NORMAN SUSDAT
FDA SRS	HLP4QA9RFA
PubChem	3271821
ChemSpider	4699070.0

Resources

Reference

CAS NUMBER

14205-46-0

NORMAN SUSDAT

FDA SRS

HLP4QA9RFA

PubChem

3271821

ChemSpider

4699070.0

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-BUTENOIC ACID, 3-AMINO-, 1-METHYLETHYL ESTER

Structure

Physicochemical Descriptors

Cross References