EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80233915

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80233915


InChI Key	LXJDZBHLBVBEEY-UHFFFAOYSA-N
Smiles	CCN(CC)CCC(=O)OCCOc1ccc(cc1)C(C)(C)c1ccc(OCCOC(=O)C=C)cc1
InChI	InChI=1S/C29H39NO6/c1-6-27(31)35-21-19-33-25-13-9-23(10-14-25)29(4,5)24-11-15-26(16-12-24)34-20-22-36-28(32)17-18-30(7-2)8-3/h6,9-16H,1,7-8,17-22H2,2-5H3

InChI Key

LXJDZBHLBVBEEY-UHFFFAOYSA-N

Smiles

CCN(CC)CCC(=O)OCCOc1ccc(cc1)C(C)(C)c1ccc(OCCOC(=O)C=C)cc1

InChI

InChI=1S/C29H39NO6/c1-6-27(31)35-21-19-33-25-13-9-23(10-14-25)29(4,5)24-11-15-26(16-12-24)34-20-22-36-28(32)17-18-30(7-2)8-3/h6,9-16H,1,7-8,17-22H2,2-5H3

Property Name	Value
Molecular Formula	C29H39N1O6
Molecular Weight	497.28
AlogP	4.77
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	16.0
Polar Surface Area	74.3
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C29H39N1O6

Molecular Weight

497.28

AlogP

4.77

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

16.0

Polar Surface Area

74.3

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	84864-53-9
NORMAN SUSDAT
PubChem	44147518
ChemSpider	21164399.0

Resources

Reference

CAS NUMBER

84864-53-9

NORMAN SUSDAT

PubChem

44147518

ChemSpider

21164399.0

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

2-(4-(1-METHYL-1-(4-(2-((1-OXOALLYL)OXY)ETHOXY)PHENYL)ETHYL)PHENOXY)ETHYL N,N-DIETHYL-BETA-ALANINATE

Structure

Physicochemical Descriptors

Cross References