EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	88248R3YQC
EPA CompTox	DTXSID2058205

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

88248R3YQC

EPA CompTox

DTXSID2058205


InChI Key	KZNDFYDURHAESM-UHFFFAOYSA-N
Smiles	CCc1cccc(C)c1N(COC(C)C)C(=O)CCl
InChI	InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-12(4)15(13)17(14(18)9-16)10-19-11(2)3/h6-8,11H,5,9-10H2,1-4H3

InChI Key

KZNDFYDURHAESM-UHFFFAOYSA-N

Smiles

CCc1cccc(C)c1N(COC(C)C)C(=O)CCl

InChI

InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-12(4)15(13)17(14(18)9-16)10-19-11(2)3/h6-8,11H,5,9-10H2,1-4H3

Property Name	Value
Molecular Formula	C15H22Cl1N1O2
Molecular Weight	283.13
AlogP	3.51
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	29.54
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H22Cl1N1O2

Molecular Weight

283.13

AlogP

3.51

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

29.54

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	86763-47-5
NORMAN SUSDAT
FDA SRS	88248R3YQC
PubChem	167454
ChemSpider	146492.0

Resources

Reference

CAS NUMBER

86763-47-5

NORMAN SUSDAT

FDA SRS

88248R3YQC

PubChem

167454

ChemSpider

146492.0

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

PROPISOCHLOR

Structure

Physicochemical Descriptors

Cross References