EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60173926

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60173926


InChI Key	VZYJMLILGOPULB-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCC1=NC(CO)(CO)CO1
InChI	InChI=1S/C26H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-27-26(22-28,23-29)24-30-25/h28-29H,2-24H2,1H3

InChI Key

VZYJMLILGOPULB-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCC1=NC(CO)(CO)CO1

InChI

InChI=1S/C26H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-27-26(22-28,23-29)24-30-25/h28-29H,2-24H2,1H3

Property Name	Value
Molecular Formula	C26H51N1O3
Molecular Weight	425.39
AlogP	6.96
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	22.0
Polar Surface Area	62.05
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C26H51N1O3

Molecular Weight

425.39

AlogP

6.96

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

22.0

Polar Surface Area

62.05

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	20103-33-7
NORMAN SUSDAT
PubChem	88367
ChemSpider	79721.0

Resources

Reference

CAS NUMBER

20103-33-7

NORMAN SUSDAT

PubChem

88367

ChemSpider

79721.0

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-HENICOSYL-(5H)-OXAZOLE-4,4-DIMETHANOL

Structure

Physicochemical Descriptors

Cross References