EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30866757

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30866757


InChI Key	UVCNQUKPQSCICG-UHFFFAOYSA-N
Smiles	O=C(OC(C)CCCCCC)C1=CC=C(C(=O)OC(C)CCCCCC)C(=C1)C(=O)OC(C)CCCCCC
InChI	InChI=1/C33H54O6/c1-7-10-13-16-19-25(4)37-31(34)28-22-23-29(32(35)38-26(5)20-17-14-11-8-2)30(24-28)33(36)39-27(6)21-18-15-12-9-3/h22-27H,7-21H2,1-6H3

InChI Key

UVCNQUKPQSCICG-UHFFFAOYSA-N

Smiles

O=C(OC(C)CCCCCC)C1=CC=C(C(=O)OC(C)CCCCCC)C(=C1)C(=O)OC(C)CCCCCC

InChI

InChI=1/C33H54O6/c1-7-10-13-16-19-25(4)37-31(34)28-22-23-29(32(35)38-26(5)20-17-14-11-8-2)30(24-28)33(36)39-27(6)21-18-15-12-9-3/h22-27H,7-21H2,1-6H3

Property Name	Value
Molecular Formula	C33H54O6
Molecular Weight	546.39
AlogP	9.23
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	21.0
Polar Surface Area	78.9
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C33H54O6

Molecular Weight

546.39

AlogP

9.23

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

21.0

Polar Surface Area

78.9

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	59431-98-0
NORMAN SUSDAT
PubChem	62153

Resources

Reference

CAS NUMBER

59431-98-0

NORMAN SUSDAT

PubChem

62153

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

TRIS(1-METHYLHEPTYL) BENZENE-1,2,4-TRICARBOXYLATE

Structure

Physicochemical Descriptors

Cross References