EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I56L81BL2L
EPA CompTox	DTXSID70181017

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I56L81BL2L

EPA CompTox

DTXSID70181017


InChI Key	KIVUHCNVDWYUNP-UHFFFAOYSA-N
Smiles	Nc1cc2c3ccccc3ccc2c2ccccc12
InChI	InChI=1S/C18H13N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H,19H2

InChI Key

KIVUHCNVDWYUNP-UHFFFAOYSA-N

Smiles

Nc1cc2c3ccccc3ccc2c2ccccc12

InChI

InChI=1S/C18H13N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H,19H2

Property Name	Value
Molecular Formula	C18H13N1
Molecular Weight	243.1
AlogP	4.73
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	26.02
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C18H13N1

Molecular Weight

243.1

AlogP

4.73

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

26.02

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	2642-98-0
NORMAN SUSDAT
FDA SRS	I56L81BL2L
PubChem	17534
ChemSpider	16579.0

Resources

Reference

CAS NUMBER

2642-98-0

NORMAN SUSDAT

FDA SRS

I56L81BL2L

PubChem

17534

ChemSpider

16579.0

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

6-CHRYSENAMINE

Structure

Physicochemical Descriptors

Cross References