EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SY4HY89TQ9
EPA CompTox	DTXSID00182592

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SY4HY89TQ9

EPA CompTox

DTXSID00182592


InChI Key	MAOBFOXLCJIFLV-UHFFFAOYSA-N
Smiles	Nc1c(cccc1)C(=O)c1ccccc1
InChI	InChI=1S/C13H11NO/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9H,14H2

InChI Key

MAOBFOXLCJIFLV-UHFFFAOYSA-N

Smiles

Nc1c(cccc1)C(=O)c1ccccc1

InChI

InChI=1S/C13H11NO/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9H,14H2

Property Name	Value
Molecular Formula	C13H11N1O1
Molecular Weight	197.08
AlogP	2.5
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	43.09
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H11N1O1

Molecular Weight

197.08

AlogP

2.5

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

43.09

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	2835-77-0
NORMAN SUSDAT
FDA SRS	SY4HY89TQ9
PubChem	76080
ChemSpider	68569.0

Resources

Reference

CAS NUMBER

2835-77-0

NORMAN SUSDAT

FDA SRS

SY4HY89TQ9

PubChem

76080

ChemSpider

68569.0

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-AMINOBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References