EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZMC5Q633FJ
EPA CompTox	DTXSID30169977

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZMC5Q633FJ

EPA CompTox

DTXSID30169977


InChI Key	STUZJORZRZCLRI-UHFFFAOYSA-N
Smiles	CC(=O)n1cc(C(=O)C)c2ccccc12
InChI	InChI=1S/C12H11NO2/c1-8(14)11-7-13(9(2)15)12-6-4-3-5-10(11)12/h3-7H,1-2H3

InChI Key

STUZJORZRZCLRI-UHFFFAOYSA-N

Smiles

CC(=O)n1cc(C(=O)C)c2ccccc12

InChI

InChI=1S/C12H11NO2/c1-8(14)11-7-13(9(2)15)12-6-4-3-5-10(11)12/h3-7H,1-2H3

Property Name	Value
Molecular Formula	C12H11N1O2
Molecular Weight	201.08
AlogP	2.5
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	39.07
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H11N1O2

Molecular Weight

201.08

AlogP

2.5

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

39.07

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	17537-64-3
NORMAN SUSDAT
FDA SRS	ZMC5Q633FJ
PubChem	87151
ChemSpider	78616.0

Resources

Reference

CAS NUMBER

17537-64-3

NORMAN SUSDAT

FDA SRS

ZMC5Q633FJ

PubChem

87151

ChemSpider

78616.0

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

1,3-DIACETYL-1H-INDOLE

Structure

Physicochemical Descriptors

Cross References