EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KHD4YVI1MG
EPA CompTox	DTXSID20193463

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KHD4YVI1MG

EPA CompTox

DTXSID20193463


InChI Key	YYBZYCYXYZUIHL-UHFFFAOYSA-N
Smiles	Cc1c(NC(=O)c2ccccc2)cccc1Cl
InChI	InChI=1S/C14H12ClNO/c1-10-12(15)8-5-9-13(10)16-14(17)11-6-3-2-4-7-11/h2-9H,1H3,(H,16,17)

InChI Key

YYBZYCYXYZUIHL-UHFFFAOYSA-N

Smiles

Cc1c(NC(=O)c2ccccc2)cccc1Cl

InChI

InChI=1S/C14H12ClNO/c1-10-12(15)8-5-9-13(10)16-14(17)11-6-3-2-4-7-11/h2-9H,1H3,(H,16,17)

Property Name	Value
Molecular Formula	C14H12Cl1N1O1
Molecular Weight	245.06
AlogP	4.28
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.59
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H12Cl1N1O1

Molecular Weight

245.06

AlogP

4.28

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

32.59

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	40447-04-9
NORMAN SUSDAT
FDA SRS	KHD4YVI1MG
PubChem	98772
ChemSpider	89210.0

Resources

Reference

CAS NUMBER

40447-04-9

NORMAN SUSDAT

FDA SRS

KHD4YVI1MG

PubChem

98772

ChemSpider

89210.0

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, 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

N-(3-CHLORO-O-TOLYL)BENZAMIDE

Structure

Physicochemical Descriptors

Cross References