EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E42Y2VBK3D
EPA CompTox	DTXSID6058138

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E42Y2VBK3D

EPA CompTox

DTXSID6058138


InChI Key	OWDLFBLNMPCXSD-UHFFFAOYSA-N
Smiles	Cc1cccc(C)c1N(C1CCOC1=O)C(=O)CCl
InChI	InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3

InChI Key

OWDLFBLNMPCXSD-UHFFFAOYSA-N

Smiles

Cc1cccc(C)c1N(C1CCOC1=O)C(=O)CCl

InChI

InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3

Property Name	Value
Molecular Formula	C14H16Cl1N1O3
Molecular Weight	281.08
AlogP	2.19
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	46.61
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H16Cl1N1O3

Molecular Weight

281.08

AlogP

2.19

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

46.61

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	58810-48-3
NORMAN SUSDAT
FDA SRS	E42Y2VBK3D
PubChem	42850
ChemSpider	39084.0

Resources

Reference

CAS NUMBER

58810-48-3

NORMAN SUSDAT

FDA SRS

E42Y2VBK3D

PubChem

42850

ChemSpider

39084.0

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

OFURACE

Structure

Physicochemical Descriptors

Cross References