EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P2BQC4JJZ9
EPA CompTox	DTXSID20228300

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P2BQC4JJZ9

EPA CompTox

DTXSID20228300


InChI Key	YNBUCIVBTUJAIT-UHFFFAOYSA-N
Smiles	CCCC(CCC)C(=O)OCC(O)COC(=O)C(CCC)CCC
InChI	InChI=1S/C19H36O5/c1-5-9-15(10-6-2)18(21)23-13-17(20)14-24-19(22)16(11-7-3)12-8-4/h15-17,20H,5-14H2,1-4H3

InChI Key

YNBUCIVBTUJAIT-UHFFFAOYSA-N

Smiles

CCCC(CCC)C(=O)OCC(O)COC(=O)C(CCC)CCC

InChI

InChI=1S/C19H36O5/c1-5-9-15(10-6-2)18(21)23-13-17(20)14-24-19(22)16(11-7-3)12-8-4/h15-17,20H,5-14H2,1-4H3

Property Name	Value
Molecular Formula	C19H36O5
Molecular Weight	344.26
AlogP	3.87
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	72.83
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H36O5

Molecular Weight

344.26

AlogP

3.87

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

72.83

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	77656-58-7
NORMAN SUSDAT
FDA SRS	P2BQC4JJZ9
PubChem	44151705
ChemSpider	21163207.0

Resources

Reference

CAS NUMBER

77656-58-7

NORMAN SUSDAT

FDA SRS

P2BQC4JJZ9

PubChem

44151705

ChemSpider

21163207.0

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

2-HYDROXYPROPANE-1,3-DIYL BIS(2-PROPYLVALERATE)

Structure

Physicochemical Descriptors

Cross References