EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10175415

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10175415


InChI Key	HINXRUYNUJLKSX-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCc1cc(O)c(C)cc1O
InChI	InChI=1S/C23H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19-22(24)20(2)18-23(21)25/h18-19,24-25H,3-17H2,1-2H3

InChI Key

HINXRUYNUJLKSX-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCc1cc(O)c(C)cc1O

InChI

InChI=1S/C23H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19-22(24)20(2)18-23(21)25/h18-19,24-25H,3-17H2,1-2H3

Property Name	Value
Molecular Formula	C23H40O2
Molecular Weight	348.3
AlogP	7.43
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	15.0
Polar Surface Area	40.46
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C23H40O2

Molecular Weight

348.3

AlogP

7.43

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

15.0

Polar Surface Area

40.46

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	21182-65-0
NORMAN SUSDAT
PubChem	88813
ChemSpider	80142.0

Resources

Reference

CAS NUMBER

21182-65-0

NORMAN SUSDAT

PubChem

88813

ChemSpider

80142.0

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...

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Last update: Monday, 3 November 2025

2-HEXADECYL-5-METHYLHYDROQUINONE

Structure

Physicochemical Descriptors

Cross References