EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C577OMC6UH
EPA CompTox	DTXSID5074058

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C577OMC6UH

EPA CompTox

DTXSID5074058


InChI Key	XBBMJUWOCGWHRP-UHFFFAOYSA-N
Smiles	CCCCCCCC(=O)OCCCOC(=O)CCCCCCC
InChI	InChI=1S/C19H36O4/c1-3-5-7-9-11-14-18(20)22-16-13-17-23-19(21)15-12-10-8-6-4-2/h3-17H2,1-2H3

InChI Key

XBBMJUWOCGWHRP-UHFFFAOYSA-N

Smiles

CCCCCCCC(=O)OCCCOC(=O)CCCCCCC

InChI

InChI=1S/C19H36O4/c1-3-5-7-9-11-14-18(20)22-16-13-17-23-19(21)15-12-10-8-6-4-2/h3-17H2,1-2H3

Property Name	Value
Molecular Formula	C19H36O4
Molecular Weight	328.26
AlogP	5.18
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	16.0
Polar Surface Area	52.6
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H36O4

Molecular Weight

328.26

AlogP

5.18

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

16.0

Polar Surface Area

52.6

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	56519-71-2
NORMAN SUSDAT
FDA SRS	C577OMC6UH
PubChem	3085110
ChemSpider	2342073.0

Resources

Reference

CAS NUMBER

56519-71-2

NORMAN SUSDAT

FDA SRS

C577OMC6UH

PubChem

3085110

ChemSpider

2342073.0

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

OCTANOIC ACID, 1,3-PROPANEDIYL ESTER

Structure

Physicochemical Descriptors

Cross References