EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6U665W3ZZE
EPA CompTox	DTXSID60206945

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6U665W3ZZE

EPA CompTox

DTXSID60206945


InChI Key	PDEGMQCBLXQVLD-UHFFFAOYSA-N
Smiles	Cc1cccc(NC(=O)c2ccccc2)c1
InChI	InChI=1S/C14H13NO/c1-11-6-5-9-13(10-11)15-14(16)12-7-3-2-4-8-12/h2-10H,1H3,(H,15,16)

InChI Key

PDEGMQCBLXQVLD-UHFFFAOYSA-N

Smiles

Cc1cccc(NC(=O)c2ccccc2)c1

InChI

InChI=1S/C14H13NO/c1-11-6-5-9-13(10-11)15-14(16)12-7-3-2-4-8-12/h2-10H,1H3,(H,15,16)

Property Name	Value
Molecular Formula	C14H13N1O1
Molecular Weight	211.1
AlogP	3.63
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.59
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H13N1O1

Molecular Weight

211.1

AlogP

3.63

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

32.59

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	582-77-4
NORMAN SUSDAT
FDA SRS	6U665W3ZZE
PubChem	68496
ChemSpider	61771.0

Resources

Reference

CAS NUMBER

582-77-4

NORMAN SUSDAT

FDA SRS

6U665W3ZZE

PubChem

68496

ChemSpider

61771.0

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

3'-METHYLBENZANILIDE

Structure

Physicochemical Descriptors

Cross References