EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7I22J7RY2A
EPA CompTox	DTXSID501023903

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7I22J7RY2A

EPA CompTox

DTXSID501023903


InChI Key	XXPVSQRPGBUFKM-SAPNQHFASA-N
Smiles	COCCCCC(=N/OCCN)c1ccc(Cl)cc1
InChI	InChI=1S/C14H21ClN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3/b17-14+

InChI Key

XXPVSQRPGBUFKM-SAPNQHFASA-N

Smiles

COCCCCC(=N/OCCN)c1ccc(Cl)cc1

InChI

InChI=1S/C14H21ClN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3/b17-14+

Property Name	Value
Molecular Formula	C14H21Cl1N2O2
Molecular Weight	284.13
AlogP	2.84
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	56.84
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H21Cl1N2O2

Molecular Weight

284.13

AlogP

2.84

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

56.84

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	54739-19-4
NORMAN SUSDAT
FDA SRS	7I22J7RY2A

Resources

Reference

CAS NUMBER

54739-19-4

NORMAN SUSDAT

FDA SRS

7I22J7RY2A

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

CLOVOXAMINE

Structure

Physicochemical Descriptors

Cross References