EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0073114

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0073114


InChI Key	CMXLJKWFEJEFJE-UHFFFAOYSA-N
Smiles	COc1ccc(C=C(C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)cc1
InChI	InChI=1S/C31H48N2O5/c1-28(2)17-23(18-29(3,4)32(28)9)37-26(34)25(16-21-12-14-22(36-11)15-13-21)27(35)38-24-19-30(5,6)33(10)31(7,8)20-24/h12-16,23-24H,17-20H2,1-11H3

InChI Key

CMXLJKWFEJEFJE-UHFFFAOYSA-N

Smiles

COc1ccc(C=C(C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)cc1

InChI

InChI=1S/C31H48N2O5/c1-28(2)17-23(18-29(3,4)32(28)9)37-26(34)25(16-21-12-14-22(36-11)15-13-21)27(35)38-24-19-30(5,6)33(10)31(7,8)20-24/h12-16,23-24H,17-20H2,1-11H3

Property Name	Value
Molecular Formula	C31H48N2O5
Molecular Weight	528.36
AlogP	5.47
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	68.31
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C31H48N2O5

Molecular Weight

528.36

AlogP

5.47

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

6.0

Polar Surface Area

68.31

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	147783-69-5
NORMAN SUSDAT
PubChem	164473
ChemSpider	144189.0

Resources

Reference

CAS NUMBER

147783-69-5

NORMAN SUSDAT

PubChem

164473

ChemSpider

144189.0

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

PROPANEDIOIC ACID, [(4-METHOXYPHENYL)METHYLENE]-, BIS(1,2,2,6,6-PENTAMETHYL-4-PIPERIDINYL) ESTER

Structure

Physicochemical Descriptors

Cross References