EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID801004984

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID801004984


InChI Key	AOQPXBOBUMGDLG-UHFFFAOYSA-N
Smiles	O=C(OCCCCCCCCCCCCC)CC(C(=O)OC1CC(NC(C)(C)C1)(C)C)C(C(=O)OC2CC(NC(C)(C)C2)(C)C)CC(=O)OC3CC(NC(C)(C)C3)(C)C
InChI	InChI=1/C48H87N3O8/c1-14-15-16-17-18-19-20-21-22-23-24-25-56-39(52)26-37(41(54)58-35-30-45(6,7)50-46(8,9)31-35)38(42(55)59-36-32-47(10,11)51-48(12,13)33-36)27-40(53)57-34-28-43(2,3)49-44(4,5)29-34/h34-38,49-51H,14-33H2,1-13H3

InChI Key

AOQPXBOBUMGDLG-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1/C48H87N3O8/c1-14-15-16-17-18-19-20-21-22-23-24-25-56-39(52)26-37(41(54)58-35-30-45(6,7)50-46(8,9)31-35)38(42(55)59-36-32-47(10,11)51-48(12,13)33-36)27-40(53)57-34-28-43(2,3)49-44(4,5)29-34/h34-38,49-51H,14-33H2,1-13H3

Property Name	Value
Molecular Formula	C48H87N3O8
Molecular Weight	833.65
AlogP	9.41
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	22.0
Polar Surface Area	141.29
Heavy Atoms	59.0

Property Name

Value

Molecular Formula

C48H87N3O8

Molecular Weight

833.65

AlogP

9.41

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

22.0

Polar Surface Area

141.29

Heavy Atoms

59.0

Resources	Reference
CAS NUMBER	84696-71-9
NORMAN SUSDAT
PubChem	6365990

Resources

Reference

CAS NUMBER

84696-71-9

NORMAN SUSDAT

PubChem

6365990

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

Structure

Physicochemical Descriptors

Cross References