EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID20959384

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID20959384


InChI Key	HMYJLVDKPJHJCF-UHFFFAOYSA-N
Smiles	CC1C2=CC(=C(C=C2CCN1)OC)OC
InChI	InChI=1S/C12H17NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-8,13H,4-5H2,1-3H3

InChI Key

HMYJLVDKPJHJCF-UHFFFAOYSA-N

Smiles

CC1C2=CC(=C(C=C2CCN1)OC)OC

InChI

InChI=1S/C12H17NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-8,13H,4-5H2,1-3H3

Property Name	Value
Molecular Formula	C12H17NO2
Molecular Weight	207.13
AlogP	1.91
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	30.49
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H17NO2

Molecular Weight

207.13

AlogP

1.91

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

30.49

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	38520-68-2
NORMAN SUSDAT
PubChem	10302
ChemSpider	9880.0

Resources

Reference

CAS NUMBER

38520-68-2

NORMAN SUSDAT

PubChem

10302

ChemSpider

9880.0

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

6,7-DIMETHOXY-1-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINE

Structure

Physicochemical Descriptors

Cross References