EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	BJRXGOFKVBOFCO-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCCCCCCCCC(=O)OCC(C)O
InChI	InChI=1S/C21H42O3/c1-19(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-21(23)24-18-20(3)22/h19-20,22H,4-18H2,1-3H3

InChI Key

BJRXGOFKVBOFCO-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCCCCCCCCC(=O)OCC(C)O

InChI

InChI=1S/C21H42O3/c1-19(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-21(23)24-18-20(3)22/h19-20,22H,4-18H2,1-3H3

Property Name	Value
Molecular Formula	C21H42O3
Molecular Weight	342.31
AlogP	6.03
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	46.53
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H42O3

Molecular Weight

342.31

AlogP

6.03

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

46.53

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	68171-38-0
NORMAN SUSDAT
PubChem	109682
ChemSpider	98571.0

Resources

Reference

CAS NUMBER

68171-38-0

NORMAN SUSDAT

PubChem

109682

ChemSpider

98571.0

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...

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Last update: Monday, 3 November 2025

PROPYLENE GLYCOL ISO- STEARATE

Structure

Physicochemical Descriptors

Cross References