EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K98M4N387W
EPA CompTox	DTXSID6057665

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K98M4N387W

EPA CompTox

DTXSID6057665


InChI Key	XXVROGAVTTXONC-UHFFFAOYSA-N
Smiles	CC(Cc1ccccc1)NCCCCl
InChI	InChI=1S/C12H18ClN/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3

InChI Key

XXVROGAVTTXONC-UHFFFAOYSA-N

Smiles

CC(Cc1ccccc1)NCCCCl

InChI

InChI=1S/C12H18ClN/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3

Property Name	Value
Molecular Formula	C12H18Cl1N1
Molecular Weight	211.11
AlogP	2.84
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	12.03
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H18Cl1N1

Molecular Weight

211.11

AlogP

2.84

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

12.03

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	17243-57-1
NORMAN SUSDAT
FDA SRS	K98M4N387W
PubChem	21777
ChemSpider	20467.0

Resources

Reference

CAS NUMBER

17243-57-1

NORMAN SUSDAT

FDA SRS

K98M4N387W

PubChem

21777

ChemSpider

20467.0

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

MEFENOREX

Structure

Physicochemical Descriptors

Cross References