EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VED9E376NC
EPA CompTox	DTXSID40204146

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VED9E376NC

EPA CompTox

DTXSID40204146


InChI Key	OJFSXZCBGQGRNV-INIZCTEOSA-N
Smiles	CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1
InChI	InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/t16-/m0/s1

InChI Key

OJFSXZCBGQGRNV-INIZCTEOSA-N

Smiles

CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1

InChI

InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/t16-/m0/s1

Property Name	Value
Molecular Formula	C16H19ClN2O
Molecular Weight	290.12
AlogP	3.4
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	25.36
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H19ClN2O

Molecular Weight

290.12

AlogP

3.4

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

25.36

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	5560-77-0
NORMAN SUSDAT
FDA SRS	VED9E376NC
PubChem	170336
ChemSpider	148935.0

Resources

Reference

CAS NUMBER

5560-77-0

NORMAN SUSDAT

FDA SRS

VED9E376NC

PubChem

170336

ChemSpider

148935.0

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

ROTOXAMINE

Structure

Physicochemical Descriptors

Cross References