EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50213082

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50213082


InChI Key	VFQYFRUGGATHGJ-FXQIFTODSA-N
Smiles	CC1(C)[C@@H]2C[C@H]1[C@@H](N)CC2
InChI	InChI=1S/C9H17N/c1-9(2)6-3-4-8(10)7(9)5-6/h6-8H,3-5,10H2,1-2H3/t6-,7-,8-/m0/s1

InChI Key

VFQYFRUGGATHGJ-FXQIFTODSA-N

Smiles

CC1(C)[C@@H]2C[C@H]1[C@@H](N)CC2

InChI

InChI=1S/C9H17N/c1-9(2)6-3-4-8(10)7(9)5-6/h6-8H,3-5,10H2,1-2H3/t6-,7-,8-/m0/s1

Property Name	Value
Molecular Formula	C9H17N1
Molecular Weight	139.14
AlogP	1.77
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	26.02
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H17N1

Molecular Weight

139.14

AlogP

1.77

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

26.02

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	63682-97-3
NORMAN SUSDAT
PubChem	6454694
ChemSpider	4957003.0

Resources

Reference

CAS NUMBER

63682-97-3

NORMAN SUSDAT

PubChem

6454694

ChemSpider

4957003.0

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

(1S-(1ALPHA,2BETA,5ALPHA))-6,6-DIMETHYLBICYCLO(3.1.1)HEPTAN-2-AMINE

Structure

Physicochemical Descriptors

Cross References