EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	18UX66Z45K
EPA CompTox	DTXSID90196805

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

18UX66Z45K

EPA CompTox

DTXSID90196805


InChI Key	PHKYYUQQYARDIU-UHFFFAOYSA-N
Smiles	Cc1cc2c([nH]c3ccccc23)cc1
InChI	InChI=1S/C13H11N/c1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h2-8,14H,1H3

InChI Key

PHKYYUQQYARDIU-UHFFFAOYSA-N

Smiles

Cc1cc2c([nH]c3ccccc23)cc1

InChI

InChI=1S/C13H11N/c1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h2-8,14H,1H3

Property Name	Value
Molecular Formula	C13H11N1
Molecular Weight	181.09
AlogP	3.63
Hydrogen Bond Donor	1.0
Polar Surface Area	15.79
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H11N1

Molecular Weight

181.09

AlogP

3.63

Hydrogen Bond Donor

1.0

Polar Surface Area

15.79

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	4630-20-0
NORMAN SUSDAT
FDA SRS	18UX66Z45K
PubChem	20746
ChemSpider	19534.0

Resources

Reference

CAS NUMBER

4630-20-0

NORMAN SUSDAT

FDA SRS

18UX66Z45K

PubChem

20746

ChemSpider

19534.0

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

3-METHYLCARBAZOLE

Structure

Physicochemical Descriptors

Cross References