EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XQY6JVF94X
EPA CompTox	DTXSID40891434

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XQY6JVF94X

EPA CompTox

DTXSID40891434


InChI Key	BEQZHFIKTBVCAU-UHFFFAOYSA-N
Smiles	c1ccc(c(c1)C2(CCCCC2=O)N)Cl
InChI	InChI=1S/C12H14ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-2,5-6H,3-4,7-8,14H2

InChI Key

BEQZHFIKTBVCAU-UHFFFAOYSA-N

Smiles

c1ccc(c(c1)C2(CCCCC2=O)N)Cl

InChI

InChI=1S/C12H14ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-2,5-6H,3-4,7-8,14H2

Property Name	Value
Molecular Formula	C12H14Cl1N1O1
Molecular Weight	223.08
AlogP	2.64
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	43.09
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H14Cl1N1O1

Molecular Weight

223.08

AlogP

2.64

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

43.09

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	35211-10-0
NORMAN SUSDAT
FDA SRS	XQY6JVF94X
PubChem	123767
ChemSpider	110322.0

Resources

Reference

CAS NUMBER

35211-10-0

NORMAN SUSDAT

FDA SRS

XQY6JVF94X

PubChem

123767

ChemSpider

110322.0

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

NORKETAMINE

Structure

Physicochemical Descriptors

Cross References