EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D42CQN6P36
EPA CompTox	DTXSID7075050

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D42CQN6P36

EPA CompTox

DTXSID7075050


InChI Key	XMHIUKTWLZUKEX-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
InChI	InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)

InChI Key

XMHIUKTWLZUKEX-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI

InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)

Property Name	Value
Molecular Formula	C26H52O2
Molecular Weight	396.4
AlogP	9.45
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	24.0
Polar Surface Area	37.3
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C26H52O2

Molecular Weight

396.4

AlogP

9.45

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

24.0

Polar Surface Area

37.3

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	506-46-7
NORMAN SUSDAT
FDA SRS	D42CQN6P36
PubChem	10469
ChemSpider	10037.0

Resources

Reference

CAS NUMBER

506-46-7

NORMAN SUSDAT

FDA SRS

D42CQN6P36

PubChem

10469

ChemSpider

10037.0

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

HEXACOSANOIC ACID

Structure

Physicochemical Descriptors

Cross References