EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NW9425X7SZ
EPA CompTox	DTXSID3069855

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NW9425X7SZ

EPA CompTox

DTXSID3069855


InChI Key	UXMKUNDWNZNECH-UHFFFAOYSA-N
Smiles	CCCCCCCCCc1cc(C)cc(CCCCCCCCC)c1O
InChI	InChI=1S/C25H44O/c1-4-6-8-10-12-14-16-18-23-20-22(3)21-24(25(23)26)19-17-15-13-11-9-7-5-2/h20-21,26H,4-19H2,1-3H3

InChI Key

UXMKUNDWNZNECH-UHFFFAOYSA-N

Smiles

CCCCCCCCCc1cc(C)cc(CCCCCCCCC)c1O

InChI

InChI=1S/C25H44O/c1-4-6-8-10-12-14-16-18-23-20-22(3)21-24(25(23)26)19-17-15-13-11-9-7-5-2/h20-21,26H,4-19H2,1-3H3

Property Name	Value
Molecular Formula	C25H44O1
Molecular Weight	360.34
AlogP	8.29
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	20.23
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C25H44O1

Molecular Weight

360.34

AlogP

8.29

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

20.23

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	63451-44-5
NORMAN SUSDAT
FDA SRS	NW9425X7SZ
PubChem	113237
ChemSpider	101484.0

Resources

Reference

CAS NUMBER

63451-44-5

NORMAN SUSDAT

FDA SRS

NW9425X7SZ

PubChem

113237

ChemSpider

101484.0

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

2,6-DINONYL-P-CRESOL

Structure

Physicochemical Descriptors

Cross References