EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BK78MM4X6P
EPA CompTox	DTXSID30167731

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BK78MM4X6P

EPA CompTox

DTXSID30167731


InChI Key	KGKVVLCMDWQMOR-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(=O)CCCC(=O)O
InChI	InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-10-13(15)11-9-12-14(16)17/h2-12H2,1H3,(H,16,17)

InChI Key

KGKVVLCMDWQMOR-UHFFFAOYSA-N

Smiles

CCCCCCCCCC(=O)CCCC(=O)O

InChI

InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-10-13(15)11-9-12-14(16)17/h2-12H2,1H3,(H,16,17)

Property Name	Value
Molecular Formula	C14H26O3
Molecular Weight	242.19
AlogP	3.95
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	54.37
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H26O3

Molecular Weight

242.19

AlogP

3.95

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

54.37

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	16424-31-0
NORMAN SUSDAT
FDA SRS	BK78MM4X6P
PubChem	85410
ChemSpider	77031.0

Resources

Reference

CAS NUMBER

16424-31-0

NORMAN SUSDAT

FDA SRS

BK78MM4X6P

PubChem

85410

ChemSpider

77031.0

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-OXOMYRISTIC ACID

Structure

Physicochemical Descriptors

Cross References