EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6H2NK5AX6E
EPA CompTox	DTXSID40168552

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6H2NK5AX6E

EPA CompTox

DTXSID40168552


InChI Key	OAQQLPVORBNWBV-UHFFFAOYSA-N
Smiles	NC(=O)C1=Cc2c(C1)cccc2
InChI	InChI=1S/C10H9NO/c11-10(12)9-5-7-3-1-2-4-8(7)6-9/h1-5H,6H2,(H2,11,12)

InChI Key

OAQQLPVORBNWBV-UHFFFAOYSA-N

Smiles

NC(=O)C1=Cc2c(C1)cccc2

InChI

InChI=1S/C10H9NO/c11-10(12)9-5-7-3-1-2-4-8(7)6-9/h1-5H,6H2,(H2,11,12)

Property Name	Value
Molecular Formula	C10H9N1O1
Molecular Weight	159.07
AlogP	2.16
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	44.08
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H9N1O1

Molecular Weight

159.07

AlogP

2.16

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

44.08

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	16832-93-2
NORMAN SUSDAT
FDA SRS	6H2NK5AX6E
PubChem	85604
ChemSpider	77204.0

Resources

Reference

CAS NUMBER

16832-93-2

NORMAN SUSDAT

FDA SRS

6H2NK5AX6E

PubChem

85604

ChemSpider

77204.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1H-INDENE-2-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References