EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FJP5C38JWU
EPA CompTox	DTXSID401190145

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FJP5C38JWU

EPA CompTox

DTXSID401190145


InChI Key	NMEICKDXQPVPKK-OAHLLOKOSA-N
Smiles	CN(C)(=O)CC[C@H](c1ccc(Cl)cc1)c1ccccn1
InChI	InChI=1S/C16H19ClN2O/c1-19(2,20)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m1/s1

InChI Key

NMEICKDXQPVPKK-OAHLLOKOSA-N

Smiles

CN(C)(=O)CC[C@H](c1ccc(Cl)cc1)c1ccccn1

InChI

InChI=1S/C16H19ClN2O/c1-19(2,20)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m1/s1

Property Name	Value
Molecular Formula	C16H19Cl1N2O1
Molecular Weight	290.12
AlogP	3.83
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	35.95
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H19Cl1N2O1

Molecular Weight

290.12

AlogP

3.83

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

35.95

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	120244-82-8
NORMAN SUSDAT
FDA SRS	FJP5C38JWU
PubChem	3035735
ChemSpider	2299904.0

Resources

Reference

CAS NUMBER

120244-82-8

NORMAN SUSDAT

FDA SRS

FJP5C38JWU

PubChem

3035735

ChemSpider

2299904.0

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

CHLORPHENIRAMINE N-OXIDE

Structure

Physicochemical Descriptors

Cross References