EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8RMV9F8H3W
EPA CompTox	DTXSID7062661

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8RMV9F8H3W

EPA CompTox

DTXSID7062661


InChI Key	SILZUVHOJDAKAS-UHFFFAOYSA-N
Smiles	Nc1c2ccccc2c(cc1)N=Nc1cccc2c1cccc2
InChI	InChI=1S/C20H15N3/c21-18-12-13-20(17-10-4-3-9-16(17)18)23-22-19-11-5-7-14-6-1-2-8-15(14)19/h1-13H,21H2/b23-22+

InChI Key

SILZUVHOJDAKAS-UHFFFAOYSA-N

Smiles

Nc1c2ccccc2c(cc1)N=Nc1cccc2c1cccc2

InChI

InChI=1S/C20H15N3/c21-18-12-13-20(17-10-4-3-9-16(17)18)23-22-19-11-5-7-14-6-1-2-8-15(14)19/h1-13H,21H2/b23-22+

Property Name	Value
Molecular Formula	C20H15N3
Molecular Weight	297.13
AlogP	5.99
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	50.74
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H15N3

Molecular Weight

297.13

AlogP

5.99

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

50.74

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	2835-61-2
NORMAN SUSDAT
FDA SRS	8RMV9F8H3W
PubChem	76078
ChemSpider	21159725.0

Resources

Reference

CAS NUMBER

2835-61-2

NORMAN SUSDAT

FDA SRS

8RMV9F8H3W

PubChem

76078

ChemSpider

21159725.0

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

1-NAPHTHALENAMINE, 4-(1-NAPHTHALENYLAZO)-

Structure

Physicochemical Descriptors

Cross References