EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IV9VHT3YUM
EPA CompTox	DTXSID30228937

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IV9VHT3YUM

EPA CompTox

DTXSID30228937


InChI Key	BCCREUFCSIMJFS-UHFFFAOYSA-N
Smiles	OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChI	InChI=1S/C17H26N2O3/c20-14-17(21)18-8-5-11-22-16-7-4-6-15(12-16)13-19-9-2-1-3-10-19/h4,6-7,12,20H,1-3,5,8-11,13-14H2,(H,18,21)

InChI Key

BCCREUFCSIMJFS-UHFFFAOYSA-N

Smiles

OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1

InChI

InChI=1S/C17H26N2O3/c20-14-17(21)18-8-5-11-22-16-7-4-6-15(12-16)13-19-9-2-1-3-10-19/h4,6-7,12,20H,1-3,5,8-11,13-14H2,(H,18,21)

Property Name	Value
Molecular Formula	C17H26N2O3
Molecular Weight	306.19
AlogP	2.39
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	65.29
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H26N2O3

Molecular Weight

306.19

AlogP

2.39

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

65.29

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	78273-80-0
NORMAN SUSDAT
FDA SRS	IV9VHT3YUM
PubChem	91276
ChemSpider	82423.0

Resources

Reference

CAS NUMBER

78273-80-0

NORMAN SUSDAT

FDA SRS

IV9VHT3YUM

PubChem

91276

ChemSpider

82423.0

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

ROXATIDINE

Structure

Physicochemical Descriptors

Cross References