EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2R6RM9R0W8
EPA CompTox	DTXSID3041409

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2R6RM9R0W8

EPA CompTox

DTXSID3041409


InChI Key	VONWPEXRCLHKRJ-UHFFFAOYSA-N
Smiles	ClCC(=O)Nc1ccccc1
InChI	InChI=1S/C8H8ClNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)

InChI Key

VONWPEXRCLHKRJ-UHFFFAOYSA-N

Smiles

ClCC(=O)Nc1ccccc1

InChI

InChI=1S/C8H8ClNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)

Property Name	Value
Molecular Formula	C8H8Cl1N1O1
Molecular Weight	169.03
AlogP	2.51
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.59
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H8Cl1N1O1

Molecular Weight

169.03

AlogP

2.51

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

32.59

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	587-65-5
NORMAN SUSDAT
FDA SRS	2R6RM9R0W8
PubChem	11485
ChemSpider	10322.0

Resources

Reference

CAS NUMBER

587-65-5

NORMAN SUSDAT

FDA SRS

2R6RM9R0W8

PubChem

11485

ChemSpider

10322.0

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

2-CHLORO-N-PHENYLACETAMIDE

Structure

Physicochemical Descriptors

Cross References