EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID50952904

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID50952904


InChI Key	ZRJLCVQCZVXUFB-QMMMGPOBSA-N
Smiles	C[C@H]1CCC2=C(C=NC=C12)COC
InChI	InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1

InChI Key

ZRJLCVQCZVXUFB-QMMMGPOBSA-N

Smiles

C[C@H]1CCC2=C(C=NC=C12)COC

InChI

InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1

Property Name	Value
Molecular Formula	C11H15NO
Molecular Weight	177.12
AlogP	2.28
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	22.12
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H15NO

Molecular Weight

177.12

AlogP

2.28

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

22.12

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	30634-66-3
NORMAN SUSDAT
PubChem	442555
ChemSpider	390976.0

Resources

Reference

CAS NUMBER

30634-66-3

NORMAN SUSDAT

PubChem

442555

ChemSpider

390976.0

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

4-(METHOXYMETHYL)-7-METHYL-6,7-DIHYDRO-5H-CYCLOPENTA[C]PYRIDINE (VALERIANINE)

Structure

Physicochemical Descriptors

Cross References