EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A7EVH2RK4O
EPA CompTox	DTXSID20865759

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A7EVH2RK4O

EPA CompTox

DTXSID20865759


InChI Key	WUKXMJCZWYUIRZ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCOC(=O)C(C)O
InChI	InChI=1S/C19H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19(21)18(2)20/h18,20H,3-17H2,1-2H3

InChI Key

WUKXMJCZWYUIRZ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCOC(=O)C(C)O

InChI

InChI=1S/C19H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19(21)18(2)20/h18,20H,3-17H2,1-2H3

Property Name	Value
Molecular Formula	C19H38O3
Molecular Weight	314.28
AlogP	5.39
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	46.53
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H38O3

Molecular Weight

314.28

AlogP

5.39

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

46.53

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	35274-05-6
NORMAN SUSDAT
FDA SRS	A7EVH2RK4O
PubChem	37098
ChemSpider	34041.0

Resources

Reference

CAS NUMBER

35274-05-6

NORMAN SUSDAT

FDA SRS

A7EVH2RK4O

PubChem

37098

ChemSpider

34041.0

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

PROPANOIC ACID, 2-HYDROXY-, HEXADECYL ESTER

Structure

Physicochemical Descriptors

Cross References