EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8072900

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8072900


InChI Key	CTKXBMUNSDITJP-UHFFFAOYSA-N
Smiles	OC1=CC=C(N=NC2=CC=C(C=C2)NC=3C=CC=CC3)C=C1
InChI	InChI=1/C18H15N3O/c22-18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-13,19,22H

InChI Key

CTKXBMUNSDITJP-UHFFFAOYSA-N

Smiles

OC1=CC=C(N=NC2=CC=C(C=C2)NC=3C=CC=CC3)C=C1

InChI

InChI=1/C18H15N3O/c22-18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-13,19,22H

Property Name	Value
Molecular Formula	C18H15N3O
Molecular Weight	289.12
AlogP	5.55
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	56.98
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H15N3O

Molecular Weight

289.12

AlogP

5.55

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

56.98

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	84083-16-9
NORMAN SUSDAT
PubChem	174359

Resources

Reference

CAS NUMBER

84083-16-9

NORMAN SUSDAT

PubChem

174359

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

P-[(P-ANILINOPHENYL)AZO]PHENOL

Structure

Physicochemical Descriptors

Cross References