EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60188898

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60188898


InChI Key	ROPPTGKKZZDFJN-UHFFFAOYSA-N
Smiles	CCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCC)c(cc1)C(=O)OCCCCCCCCC
InChI	InChI=1S/C36H60O6/c1-4-7-10-13-16-19-22-27-40-34(37)31-25-26-32(35(38)41-28-23-20-17-14-11-8-5-2)33(30-31)36(39)42-29-24-21-18-15-12-9-6-3/h25-26,30H,4-24,27-29H2,1-3H3

InChI Key

ROPPTGKKZZDFJN-UHFFFAOYSA-N

Smiles

CCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCC)c(cc1)C(=O)OCCCCCCCCC

InChI

InChI=1S/C36H60O6/c1-4-7-10-13-16-19-22-27-40-34(37)31-25-26-32(35(38)41-28-23-20-17-14-11-8-5-2)33(30-31)36(39)42-29-24-21-18-15-12-9-6-3/h25-26,30H,4-24,27-29H2,1-3H3

Property Name	Value
Molecular Formula	C36H60O6
Molecular Weight	588.44
AlogP	10.41
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	27.0
Polar Surface Area	78.9
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C36H60O6

Molecular Weight

588.44

AlogP

10.41

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

27.0

Polar Surface Area

78.9

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	35415-27-1
NORMAN SUSDAT
PubChem	517694
ChemSpider	451685.0

Resources

Reference

CAS NUMBER

35415-27-1

NORMAN SUSDAT

PubChem

517694

ChemSpider

451685.0

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

TRINONYL BENZENE-1,2,4-TRICARBOXYLATE

Structure

Physicochemical Descriptors

Cross References