EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C4R42570ZO
EPA CompTox	DTXSID5045122

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C4R42570ZO

EPA CompTox

DTXSID5045122


InChI Key	FZSPJBYOKQPKCD-VIFPVBQESA-N
Smiles	C[C@H](N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1
InChI	InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3/t9-/m0/s1

InChI Key

FZSPJBYOKQPKCD-VIFPVBQESA-N

Smiles

C[C@H](N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1

InChI

InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3/t9-/m0/s1

Property Name	Value
Molecular Formula	C13H18ClNO2
Molecular Weight	255.1
AlogP	2.55
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	52.32
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H18ClNO2

Molecular Weight

255.1

AlogP

2.55

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

52.32

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	60719-82-6
NORMAN SUSDAT
FDA SRS	C4R42570ZO
PubChem	6603696

Resources

Reference

CAS NUMBER

60719-82-6

NORMAN SUSDAT

FDA SRS

C4R42570ZO

PubChem

6603696

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

ALAPROCLATE

Structure

Physicochemical Descriptors

Cross References