EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID201004986

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID201004986


InChI Key	HRYUATHWNRMWNL-UHFFFAOYSA-N
Smiles	O=C(OCCCCCCCCCCCCCCCC)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/C54H99N3O8/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-62-45(58)32-43(47(60)64-41-36-51(6,7)56(15)52(8,9)37-41)44(48(61)65-42-38-53(10,11)57(16)54(12,13)39-42)33-46(59)63-40-34-49(2,3)55(14)50(4,5)35-40/h40-44H,17-39H2,1-16H3

InChI Key

HRYUATHWNRMWNL-UHFFFAOYSA-N

Smiles

O=C(OCCCCCCCCCCCCCCCC)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/C54H99N3O8/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-62-45(58)32-43(47(60)64-41-36-51(6,7)56(15)52(8,9)37-41)44(48(61)65-42-38-53(10,11)57(16)54(12,13)39-42)33-46(59)63-40-34-49(2,3)55(14)50(4,5)35-40/h40-44H,17-39H2,1-16H3

Property Name	Value
Molecular Formula	C54H99N3O8
Molecular Weight	917.74
AlogP	11.61
Hydrogen Bond Acceptor	11.0
Number of Rotational Bond	25.0
Polar Surface Area	114.92
Heavy Atoms	65.0

Property Name

Value

Molecular Formula

C54H99N3O8

Molecular Weight

917.74

AlogP

11.61

Hydrogen Bond Acceptor

11.0

Number of Rotational Bond

25.0

Polar Surface Area

114.92

Heavy Atoms

65.0

Resources	Reference
CAS NUMBER	84696-73-1
NORMAN SUSDAT
PubChem	6365992

Resources

Reference

CAS NUMBER

84696-73-1

NORMAN SUSDAT

PubChem

6365992

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

Structure

Physicochemical Descriptors

Cross References