EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	QCK4W723ZX
EPA CompTox	DTXSID70873440

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

QCK4W723ZX

EPA CompTox

DTXSID70873440


InChI Key	YQEMORVAKMFKLG-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
InChI	InChI=1/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h20,22-23H,2-19H2,1H3

InChI Key

YQEMORVAKMFKLG-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO

InChI

InChI=1/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h20,22-23H,2-19H2,1H3

Property Name	Value
Molecular Formula	C21H42O4
Molecular Weight	358.31
AlogP	5.14
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	19.0
Polar Surface Area	66.76
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H42O4

Molecular Weight

358.31

AlogP

5.14

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

19.0

Polar Surface Area

66.76

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	621-61-4
NORMAN SUSDAT
FDA SRS	QCK4W723ZX

Resources

Reference

CAS NUMBER

621-61-4

NORMAN SUSDAT

FDA SRS

QCK4W723ZX

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

2-MONOSTEAROYLGLYCEROL

Structure

Physicochemical Descriptors

Cross References