EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60241376

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60241376


InChI Key	HITKLFKAGHPBFY-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C72H140O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-77-69(73)67-72(76,71(75)79-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)68-70(74)78-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h76H,4-68H2,1-3H3

InChI Key

HITKLFKAGHPBFY-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C72H140O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-77-69(73)67-72(76,71(75)79-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)68-70(74)78-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h76H,4-68H2,1-3H3

Property Name	Value
Molecular Formula	C72H140O7
Molecular Weight	1117.06
AlogP	23.59
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	68.0
Polar Surface Area	99.13
Heavy Atoms	79.0

Property Name

Value

Molecular Formula

C72H140O7

Molecular Weight

1117.06

AlogP

23.59

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

68.0

Polar Surface Area

99.13

Heavy Atoms

79.0

Resources	Reference
CAS NUMBER	94277-82-4
NORMAN SUSDAT
PubChem	57356768
ChemSpider	21167380.0

Resources

Reference

CAS NUMBER

94277-82-4

NORMAN SUSDAT

PubChem

57356768

ChemSpider

21167380.0

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

TRIDOCOSYL CITRATE

Structure

Physicochemical Descriptors

Cross References