EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	267IW42T7Z
EPA CompTox	DTXSID30181811

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

267IW42T7Z

EPA CompTox

DTXSID30181811


InChI Key	HHJUJCWZKJMCLC-UHFFFAOYSA-N
Smiles	Cn1c2c(c3ccccc13)C(=O)CCC2
InChI	InChI=1S/C13H13NO/c1-14-10-6-3-2-5-9(10)13-11(14)7-4-8-12(13)15/h2-3,5-6H,4,7-8H2,1H3

InChI Key

HHJUJCWZKJMCLC-UHFFFAOYSA-N

Smiles

Cn1c2c(c3ccccc13)C(=O)CCC2

InChI

InChI=1S/C13H13NO/c1-14-10-6-3-2-5-9(10)13-11(14)7-4-8-12(13)15/h2-3,5-6H,4,7-8H2,1H3

Property Name	Value
Molecular Formula	C13H13N1O1
Molecular Weight	199.1
AlogP	2.7
Hydrogen Bond Acceptor	2.0
Polar Surface Area	22.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H13N1O1

Molecular Weight

199.1

AlogP

2.7

Hydrogen Bond Acceptor

2.0

Polar Surface Area

22.0

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	27387-31-1
NORMAN SUSDAT
FDA SRS	267IW42T7Z
PubChem	598875
ChemSpider	520602.0

Resources

Reference

CAS NUMBER

27387-31-1

NORMAN SUSDAT

FDA SRS

267IW42T7Z

PubChem

598875

ChemSpider

520602.0

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

9-METHYL-1,2,3,9-TETRAHYDRO-4H-CARBAZOL-4-ONE

Structure

Physicochemical Descriptors

Cross References