EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10430455

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10430455


InChI Key	KHNGQTJKEPANSZ-UKTHLTGXSA-N
Smiles	CC(=N/O)c1cccc2ccccc12
InChI	InChI=1S/C12H11NO/c1-9(13-14)11-8-4-6-10-5-2-3-7-12(10)11/h2-8,14H,1H3/b13-9+

InChI Key

KHNGQTJKEPANSZ-UKTHLTGXSA-N

Smiles

CC(=N/O)c1cccc2ccccc12

InChI

InChI=1S/C12H11NO/c1-9(13-14)11-8-4-6-10-5-2-3-7-12(10)11/h2-8,14H,1H3/b13-9+

Property Name	Value
Molecular Formula	C12H11N1O1
Molecular Weight	185.08
AlogP	3.04
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	32.59
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H11N1O1

Molecular Weight

185.08

AlogP

3.04

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

32.59

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	100485-51-6
NORMAN SUSDAT
PubChem	9569633
ChemSpider	7844103.0

Resources

Reference

CAS NUMBER

100485-51-6

NORMAN SUSDAT

PubChem

9569633

ChemSpider

7844103.0

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...

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Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

Cross References