EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S00XF35AE0
EPA CompTox	DTXSID60229371

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S00XF35AE0

EPA CompTox

DTXSID60229371


InChI Key	KSDIHKMNSYWRFB-UHFFFAOYSA-N
Smiles	NC=1C=CC2=C(C=CC=3C=4C=CC=CC4C=CC23)C1
InChI	InChI=1/C18H13N/c19-14-7-10-16-13(11-14)6-9-17-15-4-2-1-3-12(15)5-8-18(16)17/h1-11H,19H2

InChI Key

KSDIHKMNSYWRFB-UHFFFAOYSA-N

Smiles

NC=1C=CC2=C(C=CC=3C=4C=CC=CC4C=CC23)C1

InChI

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

Property Name	Value
Molecular Formula	C18H13N
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

C18H13N

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	789-47-9
NORMAN SUSDAT
FDA SRS	S00XF35AE0
PubChem	13092

Resources

Reference

CAS NUMBER

789-47-9

NORMAN SUSDAT

FDA SRS

S00XF35AE0

PubChem

13092

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

CHRYSENE-2-AMINE

Structure

Physicochemical Descriptors

Cross References