EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1064794

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1064794


InChI Key	XAFOVULQFHVXSZ-UHFFFAOYSA-N
Smiles	CC(=O)Oc1ccc(cc1)N=C1C=CC(=O)C=C1
InChI	InChI=1S/C14H11NO3/c1-10(16)18-14-8-4-12(5-9-14)15-11-2-6-13(17)7-3-11/h2-9H,1H3

InChI Key

XAFOVULQFHVXSZ-UHFFFAOYSA-N

Smiles

CC(=O)Oc1ccc(cc1)N=C1C=CC(=O)C=C1

InChI

InChI=1S/C14H11NO3/c1-10(16)18-14-8-4-12(5-9-14)15-11-2-6-13(17)7-3-11/h2-9H,1H3

Property Name	Value
Molecular Formula	C14H11N1O3
Molecular Weight	241.07
AlogP	2.38
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	55.73
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H11N1O3

Molecular Weight

241.07

AlogP

2.38

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

55.73

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	7761-80-0
NORMAN SUSDAT
PubChem	82195
ChemSpider	21172731.0

Resources

Reference

CAS NUMBER

7761-80-0

NORMAN SUSDAT

PubChem

82195

ChemSpider

21172731.0

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

2,5-CYCLOHEXADIEN-1-ONE, 4-[[4-(ACETYLOXY)PHENYL]IMINO]-

Structure

Physicochemical Descriptors

Cross References