EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	V7I71DQ432
EPA CompTox	DTXSID5022697

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

V7I71DQ432

EPA CompTox

DTXSID5022697


InChI Key	OWYLAEYXIQKAOL-UHFFFAOYSA-N
Smiles	O=C(c1c(OC)cc(OC)cc1OC)CCCN2CCCC2
InChI	InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3

InChI Key

OWYLAEYXIQKAOL-UHFFFAOYSA-N

Smiles

O=C(c1c(OC)cc(OC)cc1OC)CCCN2CCCC2

InChI

InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3

Property Name	Value
Molecular Formula	C17H25N1O4
Molecular Weight	307.18
AlogP	2.77
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	48.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H25N1O4

Molecular Weight

307.18

AlogP

2.77

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

48.0

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	55837-25-7
NORMAN SUSDAT
FDA SRS	V7I71DQ432
PubChem	2467
ChemSpider	2373.0

Resources

Reference

CAS NUMBER

55837-25-7

NORMAN SUSDAT

FDA SRS

V7I71DQ432

PubChem

2467

ChemSpider

2373.0

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

BUFLOMEDIL

Structure

Physicochemical Descriptors

Cross References