EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZTT041BJ4O
EPA CompTox	DTXSID3065532

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZTT041BJ4O

EPA CompTox

DTXSID3065532


InChI Key	MBXVIRZWSHICAV-UHFFFAOYSA-N
Smiles	CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCC
InChI	InChI=1S/C36H68O6/c1-4-7-10-13-16-19-22-25-28-34(37)40-31-33(42-36(39)30-27-24-21-18-15-12-9-6-3)32-41-35(38)29-26-23-20-17-14-11-8-5-2/h33H,4-32H2,1-3H3

InChI Key

MBXVIRZWSHICAV-UHFFFAOYSA-N

Smiles

CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCC

InChI

InChI=1S/C36H68O6/c1-4-7-10-13-16-19-22-25-28-34(37)40-31-33(42-36(39)30-27-24-21-18-15-12-9-6-3)32-41-35(38)29-26-23-20-17-14-11-8-5-2/h33H,4-32H2,1-3H3

Property Name	Value
Molecular Formula	C36H68O6
Molecular Weight	596.5
AlogP	10.58
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	32.0
Polar Surface Area	78.9
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C36H68O6

Molecular Weight

596.5

AlogP

10.58

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

32.0

Polar Surface Area

78.9

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	13552-80-2
NORMAN SUSDAT
FDA SRS	ZTT041BJ4O
PubChem	83574
ChemSpider	75404.0

Resources

Reference

CAS NUMBER

13552-80-2

NORMAN SUSDAT

FDA SRS

ZTT041BJ4O

PubChem

83574

ChemSpider

75404.0

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

UNDECANOIC ACID, 1,2,3-PROPANETRIYL ESTER

Structure

Physicochemical Descriptors

Cross References