EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BI12FRY055
EPA CompTox	DTXSID60203338

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BI12FRY055

EPA CompTox

DTXSID60203338


InChI Key	CZRCFAOMWRAFIC-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCOC1=CC=C(O1)C(=O)O
InChI	InChI=1S/C19H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18-15-14-17(23-18)19(20)21/h14-15H,2-13,16H2,1H3,(H,20,21)

InChI Key

CZRCFAOMWRAFIC-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCOC1=CC=C(O1)C(=O)O

InChI

InChI=1S/C19H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18-15-14-17(23-18)19(20)21/h14-15H,2-13,16H2,1H3,(H,20,21)

Property Name	Value
Molecular Formula	C19H32O4
Molecular Weight	324.23
AlogP	6.06
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	15.0
Polar Surface Area	59.67
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H32O4

Molecular Weight

324.23

AlogP

6.06

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

15.0

Polar Surface Area

59.67

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	54857-86-2
NORMAN SUSDAT
FDA SRS	BI12FRY055
PubChem	115175
ChemSpider	103055.0

Resources

Reference

CAS NUMBER

54857-86-2

NORMAN SUSDAT

FDA SRS

BI12FRY055

PubChem

115175

ChemSpider

103055.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

5-(TETRADECYLOXY)-2-FURANCARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References