EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	617K7LM10D
EPA CompTox	DTXSID8058112

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

617K7LM10D

EPA CompTox

DTXSID8058112


InChI Key	YLPGTOIOYRQOHV-UHFFFAOYSA-N
Smiles	ClCC(=O)N(c1c(cccc1CC)CC)CCOCCC
InChI	InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3

InChI Key

YLPGTOIOYRQOHV-UHFFFAOYSA-N

Smiles

ClCC(=O)N(c1c(cccc1CC)CC)CCOCCC

InChI

InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3

Property Name	Value
Molecular Formula	C17H26Cl1N1O2
Molecular Weight	311.17
AlogP	3.81
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	29.54
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H26Cl1N1O2

Molecular Weight

311.17

AlogP

3.81

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

29.54

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	51218-49-6
NORMAN SUSDAT
FDA SRS	617K7LM10D
PubChem	91644
ChemSpider	82747.0

Resources

Reference

CAS NUMBER

51218-49-6

NORMAN SUSDAT

FDA SRS

617K7LM10D

PubChem

91644

ChemSpider

82747.0

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

PRETILACHLOR

Structure

Physicochemical Descriptors

Cross References