EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00189526

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00189526


InChI Key	BGXWEEHVMWADRH-UHFFFAOYSA-N
Smiles	COc1ccc2N(C)C(=C)C(C)(C)c2c1
InChI	InChI=1S/C13H17NO/c1-9-13(2,3)11-8-10(15-5)6-7-12(11)14(9)4/h6-8H,1H2,2-5H3

InChI Key

BGXWEEHVMWADRH-UHFFFAOYSA-N

Smiles

COc1ccc2N(C)C(=C)C(C)(C)c2c1

InChI

InChI=1S/C13H17NO/c1-9-13(2,3)11-8-10(15-5)6-7-12(11)14(9)4/h6-8H,1H2,2-5H3

Property Name	Value
Molecular Formula	C13H17N1O1
Molecular Weight	203.13
AlogP	2.94
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	12.47
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H17N1O1

Molecular Weight

203.13

AlogP

2.94

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

12.47

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	35976-46-6
NORMAN SUSDAT
PubChem	3015829
ChemSpider	2283888.0

Resources

Reference

CAS NUMBER

35976-46-6

NORMAN SUSDAT

PubChem

3015829

ChemSpider

2283888.0

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

5-METHOXY-1,3,3-TRIMETHYL-2-METHYLENEINDOLINE

Structure

Physicochemical Descriptors

Cross References