EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4068878

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4068878


InChI Key	NQMXUYSFHRWLLV-UHFFFAOYSA-N
Smiles	COC(=O)CCN(CCC(=O)OC)c1ccccc1
InChI	InChI=1S/C14H19NO4/c1-18-13(16)8-10-15(11-9-14(17)19-2)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3

InChI Key

NQMXUYSFHRWLLV-UHFFFAOYSA-N

Smiles

COC(=O)CCN(CCC(=O)OC)c1ccccc1

InChI

InChI=1S/C14H19NO4/c1-18-13(16)8-10-15(11-9-14(17)19-2)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3

Property Name	Value
Molecular Formula	C14H19N1O4
Molecular Weight	265.13
AlogP	1.62
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	55.84
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H19N1O4

Molecular Weight

265.13

AlogP

1.62

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

55.84

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	53733-94-1
NORMAN SUSDAT
PubChem	104594
ChemSpider	94428.0

Resources

Reference

CAS NUMBER

53733-94-1

NORMAN SUSDAT

PubChem

104594

ChemSpider

94428.0

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...

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Last update: Monday, 3 November 2025

.BETA.-ALANINE, N-(3-METHOXY-3-OXOPROPYL)-N-PHENYL-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References