EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4S768OX95G
EPA CompTox	DTXSID8075049

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4S768OX95G

EPA CompTox

DTXSID8075049


InChI Key	MWMPEAHGUXCSMY-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI	InChI=1S/C25H50O2/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/h2-24H2,1H3,(H,26,27)

InChI Key

MWMPEAHGUXCSMY-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C25H50O2/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/h2-24H2,1H3,(H,26,27)

Property Name	Value
Molecular Formula	C25H50O2
Molecular Weight	382.38
AlogP	9.06
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	23.0
Polar Surface Area	37.3
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C25H50O2

Molecular Weight

382.38

AlogP

9.06

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

23.0

Polar Surface Area

37.3

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	506-38-7
NORMAN SUSDAT
FDA SRS	4S768OX95G
PubChem	10468
ChemSpider	10036.0

Resources

Reference

CAS NUMBER

506-38-7

NORMAN SUSDAT

FDA SRS

4S768OX95G

PubChem

10468

ChemSpider

10036.0

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

PENTACOSANOIC ACID

Structure

Physicochemical Descriptors

Cross References