EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7GMR6K6PWH
EPA CompTox	DTXSID0041434

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7GMR6K6PWH

EPA CompTox

DTXSID0041434


InChI Key	AFOVBPMGZPJPKX-UHFFFAOYSA-N
Smiles	Cc1c(CC(=O)N)c2c(cccc2)cc1
InChI	InChI=1S/C13H13NO/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13(14)15/h2-7H,8H2,1H3,(H2,14,15)

InChI Key

AFOVBPMGZPJPKX-UHFFFAOYSA-N

Smiles

Cc1c(CC(=O)N)c2c(cccc2)cc1

InChI

InChI=1S/C13H13NO/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13(14)15/h2-7H,8H2,1H3,(H2,14,15)

Property Name	Value
Molecular Formula	C13H13N1O1
Molecular Weight	199.1
AlogP	3.23
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	44.08
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H13N1O1

Molecular Weight

199.1

AlogP

3.23

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

44.08

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	85-07-4
NORMAN SUSDAT
FDA SRS	7GMR6K6PWH
PubChem	66550
ChemSpider	59921.0

Resources

Reference

CAS NUMBER

85-07-4

NORMAN SUSDAT

FDA SRS

7GMR6K6PWH

PubChem

66550

ChemSpider

59921.0

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-METHYL-1-NAPHTHALENEACETAMIDE

Structure

Physicochemical Descriptors

Cross References