EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YK4YBQ2EPQ
EPA CompTox	DTXSID50173672

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YK4YBQ2EPQ

EPA CompTox

DTXSID50173672


InChI Key	AUVJDYHPEDZHFL-UHFFFAOYSA-N
Smiles	OCC1(CO)COC(=N1)CCCCC1=NC(CO)(CO)CO1
InChI	InChI=1S/C14H24N2O6/c17-5-13(6-18)9-21-11(15-13)3-1-2-4-12-16-14(7-19,8-20)10-22-12/h17-20H,1-10H2

InChI Key

AUVJDYHPEDZHFL-UHFFFAOYSA-N

Smiles

OCC1(CO)COC(=N1)CCCCC1=NC(CO)(CO)CO1

InChI

InChI=1S/C14H24N2O6/c17-5-13(6-18)9-21-11(15-13)3-1-2-4-12-16-14(7-19,8-20)10-22-12/h17-20H,1-10H2

Property Name	Value
Molecular Formula	C14H24N2O6
Molecular Weight	316.16
AlogP	-1.15
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	124.1
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H24N2O6

Molecular Weight

316.16

AlogP

-1.15

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

124.1

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	19896-25-4
NORMAN SUSDAT
FDA SRS	YK4YBQ2EPQ
PubChem	88305
ChemSpider	79664.0

Resources

Reference

CAS NUMBER

19896-25-4

NORMAN SUSDAT

FDA SRS

YK4YBQ2EPQ

PubChem

88305

ChemSpider

79664.0

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

2,2'-(BUTANE-1,4-DIYL)BIS-2-OXAZOLINE-4,4-DIMETHANOL

Structure

Physicochemical Descriptors

Cross References