EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T643E80J9K
EPA CompTox	DTXSID00216381

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T643E80J9K

EPA CompTox

DTXSID00216381


InChI Key	BWMMRMDCODVQBX-UHFFFAOYSA-N
Smiles	O=C(NC=1C(OC)=C2C=COC2=C(OC)C1OCCN3CCCC3)NC
InChI	InChI=1/C18H25N3O5/c1-19-18(22)20-13-14(23-2)12-6-10-25-15(12)17(24-3)16(13)26-11-9-21-7-4-5-8-21/h6,10H,4-5,7-9,11H2,1-3H3,(H2,19,20,22)

InChI Key

BWMMRMDCODVQBX-UHFFFAOYSA-N

Smiles

O=C(NC=1C(OC)=C2C=COC2=C(OC)C1OCCN3CCCC3)NC

InChI

InChI=1/C18H25N3O5/c1-19-18(22)20-13-14(23-2)12-6-10-25-15(12)17(24-3)16(13)26-11-9-21-7-4-5-8-21/h6,10H,4-5,7-9,11H2,1-3H3,(H2,19,20,22)

Property Name	Value
Molecular Formula	C18H25N3O5
Molecular Weight	363.18
AlogP	2.88
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	88.69
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H25N3O5

Molecular Weight

363.18

AlogP

2.88

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

88.69

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	66203-00-7
NORMAN SUSDAT
FDA SRS	T643E80J9K
PubChem	71970

Resources

Reference

CAS NUMBER

66203-00-7

NORMAN SUSDAT

FDA SRS

T643E80J9K

PubChem

71970

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

CAROCAINIDE

Structure

Physicochemical Descriptors

Cross References