EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y3AP4YTR8U
EPA CompTox	DTXSID901313918

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y3AP4YTR8U

EPA CompTox

DTXSID901313918


InChI Key	BEIHVSJTPTXQGB-QIXACUJNSA-N
Smiles	N(=NC(=NNC=1C=CC=CC1)C=2C=CC=CC2)C=3C=CC=CC3
InChI	InChI=1/C19H16N4/c1-4-10-16(11-5-1)19(22-20-17-12-6-2-7-13-17)23-21-18-14-8-3-9-15-18/h1-15,20H

InChI Key

BEIHVSJTPTXQGB-QIXACUJNSA-N

Smiles

N(=NC(=NNC=1C=CC=CC1)C=2C=CC=CC2)C=3C=CC=CC3

InChI

InChI=1/C19H16N4/c1-4-10-16(11-5-1)19(22-20-17-12-6-2-7-13-17)23-21-18-14-8-3-9-15-18/h1-15,20H

Property Name	Value
Molecular Formula	C19H16N4
Molecular Weight	300.14
AlogP	5.24
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	49.11
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H16N4

Molecular Weight

300.14

AlogP

5.24

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

49.11

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	531-52-2
NORMAN SUSDAT
FDA SRS	Y3AP4YTR8U
PubChem	5463277

Resources

Reference

CAS NUMBER

531-52-2

NORMAN SUSDAT

FDA SRS

Y3AP4YTR8U

PubChem

5463277

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

1,3,5-TRIPHENYLFORMAZAN

Structure

Physicochemical Descriptors

Cross References