EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80179208

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80179208


InChI Key	XMQGZCSSTZWPTO-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC1=NC(CO)(CO)CO1
InChI	InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-15-17-16(12-18,13-19)14-20-15/h18-19H,2-14H2,1H3

InChI Key

XMQGZCSSTZWPTO-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC1=NC(CO)(CO)CO1

InChI

InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-15-17-16(12-18,13-19)14-20-15/h18-19H,2-14H2,1H3

Property Name	Value
Molecular Formula	C16H31N1O3
Molecular Weight	285.23
AlogP	3.06
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	62.05
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H31N1O3

Molecular Weight

285.23

AlogP

3.06

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

62.05

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	24448-01-9
NORMAN SUSDAT
PubChem	90506
ChemSpider	81715.0

Resources

Reference

CAS NUMBER

24448-01-9

NORMAN SUSDAT

PubChem

90506

ChemSpider

81715.0

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

2-UNDECYL-2-OXAZOLINE-4,4-DIMETHANOL

Structure

Physicochemical Descriptors

Cross References