EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	44N974BFDI
EPA CompTox	DTXSID201023342

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

44N974BFDI

EPA CompTox

DTXSID201023342


InChI Key	DKOXITJAUZNAPK-UHFFFAOYSA-N
Smiles	CNc1ccc(cc1)N=Nc1ccccc1
InChI	InChI=1S/C13H13N3/c1-14-11-7-9-13(10-8-11)16-15-12-5-3-2-4-6-12/h2-10,14H,1H3

InChI Key

DKOXITJAUZNAPK-UHFFFAOYSA-N

Smiles

CNc1ccc(cc1)N=Nc1ccccc1

InChI

InChI=1S/C13H13N3/c1-14-11-7-9-13(10-8-11)16-15-12-5-3-2-4-6-12/h2-10,14H,1H3

Property Name	Value
Molecular Formula	C13H13N3
Molecular Weight	211.11
AlogP	4.14
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	36.75
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H13N3

Molecular Weight

211.11

AlogP

4.14

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

36.75

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	621-90-9
NORMAN SUSDAT
FDA SRS	44N974BFDI
PubChem	12137
ChemSpider	11639.0

Resources

Reference

CAS NUMBER

621-90-9

NORMAN SUSDAT

FDA SRS

44N974BFDI

PubChem

12137

ChemSpider

11639.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

N-METHYL-4-AMINOAZOBENZENE

Structure

Physicochemical Descriptors

Cross References