EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	197M6VFC1W
EPA CompTox	DTXSID40891378

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

197M6VFC1W

EPA CompTox

DTXSID40891378


InChI Key	LKUNXBRZDFMZOK-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(=O)OCC(O)CO
InChI	InChI=1S/C13H26O4/c1-2-3-4-5-6-7-8-9-13(16)17-11-12(15)10-14/h12,14-15H,2-11H2,1H3

InChI Key

LKUNXBRZDFMZOK-UHFFFAOYSA-N

Smiles

CCCCCCCCCC(=O)OCC(O)CO

InChI

InChI=1S/C13H26O4/c1-2-3-4-5-6-7-8-9-13(16)17-11-12(15)10-14/h12,14-15H,2-11H2,1H3

Property Name	Value
Molecular Formula	C13H26O4
Molecular Weight	246.18
AlogP	2.02
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	66.76
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H26O4

Molecular Weight

246.18

AlogP

2.02

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

66.76

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	2277-23-8
NORMAN SUSDAT
FDA SRS	197M6VFC1W
PubChem	92926
ChemSpider	83885.0

Resources

Reference

CAS NUMBER

2277-23-8

NORMAN SUSDAT

FDA SRS

197M6VFC1W

PubChem

92926

ChemSpider

83885.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

GLYCERYL CAPRATE

Structure

Physicochemical Descriptors

Cross References