EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8UN5PRH090
EPA CompTox	DTXSID2049260

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8UN5PRH090

EPA CompTox

DTXSID2049260


InChI Key	VHGJAFIHUSTRGB-UHFFFAOYSA-N
Smiles	NC=1C=CC=2C3=CC=CC=C3C4=CC=CC1C42
InChI	InChI=1/C16H11N/c17-15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H,17H2

InChI Key

VHGJAFIHUSTRGB-UHFFFAOYSA-N

Smiles

NC=1C=CC=2C3=CC=CC=C3C4=CC=CC1C42

InChI

InChI=1/C16H11N/c17-15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H,17H2

Property Name	Value
Molecular Formula	C16H11N
Molecular Weight	217.09
AlogP	4.07
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	26.02
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H11N

Molecular Weight

217.09

AlogP

4.07

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

26.02

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	2693-46-1
NORMAN SUSDAT
FDA SRS	8UN5PRH090
PubChem	17599

Resources

Reference

CAS NUMBER

2693-46-1

NORMAN SUSDAT

FDA SRS

8UN5PRH090

PubChem

17599

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

FLUORANTHEN-3-YLAMINE

Structure

Physicochemical Descriptors

Cross References