EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H33537B5VD
EPA CompTox	DTXSID3047182

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H33537B5VD

EPA CompTox

DTXSID3047182


InChI Key	SGRCVQDBWHCTIS-UHFFFAOYSA-N
Smiles	CCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCC
InChI	InChI=1S/C21H40O4/c1-4-6-8-10-12-14-16-20(22)24-18-19(3)25-21(23)17-15-13-11-9-7-5-2/h19H,4-18H2,1-3H3

InChI Key

SGRCVQDBWHCTIS-UHFFFAOYSA-N

Smiles

CCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCC

InChI

InChI=1S/C21H40O4/c1-4-6-8-10-12-14-16-20(22)24-18-19(3)25-21(23)17-15-13-11-9-7-5-2/h19H,4-18H2,1-3H3

Property Name	Value
Molecular Formula	C21H40O4
Molecular Weight	356.29
AlogP	5.96
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	17.0
Polar Surface Area	52.6
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H40O4

Molecular Weight

356.29

AlogP

5.96

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

17.0

Polar Surface Area

52.6

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	41395-83-9
NORMAN SUSDAT
FDA SRS	H33537B5VD
PubChem	38855
ChemSpider	35564.0

Resources

Reference

CAS NUMBER

41395-83-9

NORMAN SUSDAT

FDA SRS

H33537B5VD

PubChem

38855

ChemSpider

35564.0

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 DIPELARGONATE

Structure

Physicochemical Descriptors

Cross References