EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4072734

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4072734


InChI Key	JRCVXCVXDRUUNK-UHFFFAOYSA-N
Smiles	CCN(CC)CCC(=O)OCCCCCCOC(=O)C=C
InChI	InChI=1S/C16H29NO4/c1-4-15(18)20-13-9-7-8-10-14-21-16(19)11-12-17(5-2)6-3/h4H,1,5-14H2,2-3H3

InChI Key

JRCVXCVXDRUUNK-UHFFFAOYSA-N

Smiles

CCN(CC)CCC(=O)OCCCCCCOC(=O)C=C

InChI

InChI=1S/C16H29NO4/c1-4-15(18)20-13-9-7-8-10-14-21-16(19)11-12-17(5-2)6-3/h4H,1,5-14H2,2-3H3

Property Name	Value
Molecular Formula	C16H29N1O4
Molecular Weight	299.21
AlogP	2.55
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	13.0
Polar Surface Area	55.84
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H29N1O4

Molecular Weight

299.21

AlogP

2.55

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

13.0

Polar Surface Area

55.84

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	73287-53-3
NORMAN SUSDAT
PubChem	166410
ChemSpider	145669.0

Resources

Reference

CAS NUMBER

73287-53-3

NORMAN SUSDAT

PubChem

166410

ChemSpider

145669.0

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,N-DIETHYL-, 6-[(1-OXO-2-PROPENYL)OXY]HEXYL ESTER

Structure

Physicochemical Descriptors

Cross References