EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N5W976JK5I
EPA CompTox	DTXSID4061751

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N5W976JK5I

EPA CompTox

DTXSID4061751


InChI Key	LBSXSAXOLABXMF-UHFFFAOYSA-N
Smiles	Nc1ccc(C=C)cc1
InChI	InChI=1S/C8H9N/c1-2-7-3-5-8(9)6-4-7/h2-6H,1,9H2

InChI Key

LBSXSAXOLABXMF-UHFFFAOYSA-N

Smiles

Nc1ccc(C=C)cc1

InChI

InChI=1S/C8H9N/c1-2-7-3-5-8(9)6-4-7/h2-6H,1,9H2

Property Name	Value
Molecular Formula	C8H9N1
Molecular Weight	119.07
AlogP	1.91
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	26.02
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C8H9N1

Molecular Weight

119.07

AlogP

1.91

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

26.02

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	1520-21-4
NORMAN SUSDAT
FDA SRS	N5W976JK5I
PubChem	73700
ChemSpider	66344.0

Resources

Reference

CAS NUMBER

1520-21-4

NORMAN SUSDAT

FDA SRS

N5W976JK5I

PubChem

73700

ChemSpider

66344.0

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

4-VINYLANILINE

Structure

Physicochemical Descriptors

Cross References