EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	27TBU88J06
EPA CompTox	DTXSID9061675

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

27TBU88J06

EPA CompTox

DTXSID9061675


InChI Key	UXLBXTIBYMXRNX-UHFFFAOYSA-N
Smiles	CCCCCCCCOC(=O)c1c(cccc1)C(=O)OCCCCCCCC(C)C
InChI	InChI=1S/C26H42O4/c1-4-5-6-7-10-15-20-29-25(27)23-18-13-14-19-24(23)26(28)30-21-16-11-8-9-12-17-22(2)3/h13-14,18-19,22H,4-12,15-17,20-21H2,1-3H3

InChI Key

UXLBXTIBYMXRNX-UHFFFAOYSA-N

Smiles

CCCCCCCCOC(=O)c1c(cccc1)C(=O)OCCCCCCCC(C)C

InChI

InChI=1S/C26H42O4/c1-4-5-6-7-10-15-20-29-25(27)23-18-13-14-19-24(23)26(28)30-21-16-11-8-9-12-17-22(2)3/h13-14,18-19,22H,4-12,15-17,20-21H2,1-3H3

Property Name	Value
Molecular Formula	C26H42O4
Molecular Weight	418.31
AlogP	7.36
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	17.0
Polar Surface Area	52.6
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C26H42O4

Molecular Weight

418.31

AlogP

7.36

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

17.0

Polar Surface Area

52.6

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	1330-96-7
NORMAN SUSDAT
FDA SRS	27TBU88J06
PubChem	14902
ChemSpider	14202.0

Resources

Reference

CAS NUMBER

1330-96-7

NORMAN SUSDAT

FDA SRS

27TBU88J06

PubChem

14902

ChemSpider

14202.0

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

1,2-BENZENEDICARBOXYLIC ACID, ISODECYL OCTYL ESTER

Structure

Physicochemical Descriptors

Cross References