EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J1241I451J
EPA CompTox	DTXSID30181694

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J1241I451J

EPA CompTox

DTXSID30181694


InChI Key	YYVJAABUJYRQJO-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCCCCC(=O)O
InChI	InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)

InChI Key

YYVJAABUJYRQJO-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCCCCC(=O)O

InChI

InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)

Property Name	Value
Molecular Formula	C14H28O2
Molecular Weight	228.21
AlogP	4.63
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	37.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H28O2

Molecular Weight

228.21

AlogP

4.63

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

37.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	2724-57-4
NORMAN SUSDAT
FDA SRS	J1241I451J
PubChem	520298
ChemSpider	453842.0

Resources

Reference

CAS NUMBER

2724-57-4

NORMAN SUSDAT

FDA SRS

J1241I451J

PubChem

520298

ChemSpider

453842.0

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

ASEANOSTATIN P1

Structure

Physicochemical Descriptors

Cross References