EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7068261

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7068261


InChI Key	XMOWAIVXKJWQBJ-UHFFFAOYSA-N
Smiles	CCn1c(C)cc2ccccc12
InChI	InChI=1S/C11H13N/c1-3-12-9(2)8-10-6-4-5-7-11(10)12/h4-8H,3H2,1-2H3

InChI Key

XMOWAIVXKJWQBJ-UHFFFAOYSA-N

Smiles

CCn1c(C)cc2ccccc12

InChI

InChI=1S/C11H13N/c1-3-12-9(2)8-10-6-4-5-7-11(10)12/h4-8H,3H2,1-2H3

Property Name	Value
Molecular Formula	C11H13N1
Molecular Weight	159.1
AlogP	2.97
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	4.93
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H13N1

Molecular Weight

159.1

AlogP

2.97

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

4.93

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	40876-94-6
NORMAN SUSDAT
PubChem	170432
ChemSpider	149010.0

Resources

Reference

CAS NUMBER

40876-94-6

NORMAN SUSDAT

PubChem

170432

ChemSpider

149010.0

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...

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Last update: Monday, 3 November 2025

1H-INDOLE, 1-ETHYL-2-METHYL-

Structure

Physicochemical Descriptors

Cross References