EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID501004985

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID501004985


InChI Key	CMTLRRXPGSGSFF-UHFFFAOYSA-N
Smiles	O=C(OCCCCCCCCCCCCC)CC(C(=O)OC1CC(N(C)C(C)(C)C1)(C)C)C(C(=O)OC2CC(N(C)C(C)(C)C2)(C)C)CC(=O)OC3CC(N(C)C(C)(C)C3)(C)C
InChI	InChI=1/C51H93N3O8/c1-17-18-19-20-21-22-23-24-25-26-27-28-59-42(55)29-40(44(57)61-38-33-48(6,7)53(15)49(8,9)34-38)41(45(58)62-39-35-50(10,11)54(16)51(12,13)36-39)30-43(56)60-37-31-46(2,3)52(14)47(4,5)32-37/h37-41H,17-36H2,1-16H3

InChI Key

CMTLRRXPGSGSFF-UHFFFAOYSA-N

Smiles

O=C(OCCCCCCCCCCCCC)CC(C(=O)OC1CC(N(C)C(C)(C)C1)(C)C)C(C(=O)OC2CC(N(C)C(C)(C)C2)(C)C)CC(=O)OC3CC(N(C)C(C)(C)C3)(C)C

InChI

InChI=1/C51H93N3O8/c1-17-18-19-20-21-22-23-24-25-26-27-28-59-42(55)29-40(44(57)61-38-33-48(6,7)53(15)49(8,9)34-38)41(45(58)62-39-35-50(10,11)54(16)51(12,13)36-39)30-43(56)60-37-31-46(2,3)52(14)47(4,5)32-37/h37-41H,17-36H2,1-16H3

Property Name	Value
Molecular Formula	C51H93N3O8
Molecular Weight	875.7
AlogP	10.44
Hydrogen Bond Acceptor	11.0
Number of Rotational Bond	22.0
Polar Surface Area	114.92
Heavy Atoms	62.0

Property Name

Value

Molecular Formula

C51H93N3O8

Molecular Weight

875.7

AlogP

10.44

Hydrogen Bond Acceptor

11.0

Number of Rotational Bond

22.0

Polar Surface Area

114.92

Heavy Atoms

62.0

Resources	Reference
CAS NUMBER	84696-72-0
NORMAN SUSDAT
PubChem	6365991

Resources

Reference

CAS NUMBER

84696-72-0

NORMAN SUSDAT

PubChem

6365991

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

1,2,3-TRIS(1,2,2,6,6-PENTAMETHYL-4-PIPERIDYL) 4-TRIDECYL BUTANE-1,2,3,4-TETRACARBOXYLATE

Structure

Physicochemical Descriptors

Cross References