EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HOM72YRP1F

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HOM72YRP1F


InChI Key	UJMACCGITUHEGE-UHFFFAOYSA-N
Smiles	O=C(OCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
InChI	InChI=1/C60H117NO6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)65-55-52-61(53-56-66-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-57-67-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-57H2,1-3H3

InChI Key

UJMACCGITUHEGE-UHFFFAOYSA-N

Smiles

O=C(OCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC

InChI

InChI=1/C60H117NO6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)65-55-52-61(53-56-66-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-57-67-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-57H2,1-3H3

Property Name	Value
Molecular Formula	C60H117NO6
Molecular Weight	947.89
AlogP	18.7
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	57.0
Polar Surface Area	82.14
Heavy Atoms	67.0

Property Name

Value

Molecular Formula

C60H117NO6

Molecular Weight

947.89

AlogP

18.7

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

57.0

Polar Surface Area

82.14

Heavy Atoms

67.0

Resources	Reference
CAS NUMBER	3002-22-0
NORMAN SUSDAT
FDA SRS	HOM72YRP1F
PubChem	18146

Resources

Reference

CAS NUMBER

3002-22-0

NORMAN SUSDAT

FDA SRS

HOM72YRP1F

PubChem

18146

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

NITRILOTRIETHANE-1,2-DIYL TRISTEARATE

Structure

Physicochemical Descriptors

Cross References