EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9MNZ044IRY
EPA CompTox	DTXSID60893556

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9MNZ044IRY

EPA CompTox

DTXSID60893556


InChI Key	SMLXTTLNOGQHHB-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C93H180O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-81-89(94)98-85-93(86-99-90(95)82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,87-100-91(96)83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)88-101-92(97)84-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-88H2,1-4H3

InChI Key

SMLXTTLNOGQHHB-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C93H180O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-81-89(94)98-85-93(86-99-90(95)82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,87-100-91(96)83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)88-101-92(97)84-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-88H2,1-4H3

Property Name	Value
Molecular Formula	C93H180O8
Molecular Weight	1425.37
AlogP	31.43
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	88.0
Polar Surface Area	105.2
Heavy Atoms	101.0

Property Name

Value

Molecular Formula

C93H180O8

Molecular Weight

1425.37

AlogP

31.43

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

88.0

Polar Surface Area

105.2

Heavy Atoms

101.0

Resources	Reference
CAS NUMBER	61682-73-3
NORMAN SUSDAT
FDA SRS	9MNZ044IRY
PubChem	162947
ChemSpider	143047.0

Resources

Reference

CAS NUMBER

61682-73-3

NORMAN SUSDAT

FDA SRS

9MNZ044IRY

PubChem

162947

ChemSpider

143047.0

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

PENTAERYTHRITOL TETRABEHENATE

Structure

Physicochemical Descriptors

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