EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J2NK94PC39
EPA CompTox	DTXSID20165125

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J2NK94PC39

EPA CompTox

DTXSID20165125


InChI Key	GQBWSGXZXIZPAF-UHFFFAOYSA-N
Smiles	CC(C)COC(=O)c1cc(C(=O)OCC(C)C)c(cc1)C(=O)OCC(C)C
InChI	InChI=1S/C21H30O6/c1-13(2)10-25-19(22)16-7-8-17(20(23)26-11-14(3)4)18(9-16)21(24)27-12-15(5)6/h7-9,13-15H,10-12H2,1-6H3

InChI Key

GQBWSGXZXIZPAF-UHFFFAOYSA-N

Smiles

CC(C)COC(=O)c1cc(C(=O)OCC(C)C)c(cc1)C(=O)OCC(C)C

InChI

InChI=1S/C21H30O6/c1-13(2)10-25-19(22)16-7-8-17(20(23)26-11-14(3)4)18(9-16)21(24)27-12-15(5)6/h7-9,13-15H,10-12H2,1-6H3

Property Name	Value
Molecular Formula	C21H30O6
Molecular Weight	378.2
AlogP	4.13
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	9.0
Polar Surface Area	78.9
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H30O6

Molecular Weight

378.2

AlogP

4.13

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

9.0

Polar Surface Area

78.9

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	1528-52-5
NORMAN SUSDAT
FDA SRS	J2NK94PC39
PubChem	73719
ChemSpider	66362.0

Resources

Reference

CAS NUMBER

1528-52-5

NORMAN SUSDAT

FDA SRS

J2NK94PC39

PubChem

73719

ChemSpider

66362.0

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

TRIISOBUTYL BENZENE-1,2,4-TRICARBOXYLATE

Structure

Physicochemical Descriptors

Cross References