EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	89M880K35B
EPA CompTox	DTXSID50870957

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

89M880K35B

EPA CompTox

DTXSID50870957


InChI Key	QNIUOGIMJWORNZ-UHFFFAOYSA-N
Smiles	CCCCOc1ccc(cc1)C(=O)OCCN(CC)CC
InChI	InChI=1S/C17H27NO3/c1-4-7-13-20-16-10-8-15(9-11-16)17(19)21-14-12-18(5-2)6-3/h8-11H,4-7,12-14H2,1-3H3

InChI Key

QNIUOGIMJWORNZ-UHFFFAOYSA-N

Smiles

CCCCOc1ccc(cc1)C(=O)OCCN(CC)CC

InChI

InChI=1S/C17H27NO3/c1-4-7-13-20-16-10-8-15(9-11-16)17(19)21-14-12-18(5-2)6-3/h8-11H,4-7,12-14H2,1-3H3

Property Name	Value
Molecular Formula	C17H27N1O3
Molecular Weight	293.2
AlogP	3.36
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	38.77
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H27N1O3

Molecular Weight

293.2

AlogP

3.36

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

38.77

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	3772-43-8
NORMAN SUSDAT
FDA SRS	89M880K35B
PubChem	16882
ChemSpider	15997.0

Resources

Reference

CAS NUMBER

3772-43-8

NORMAN SUSDAT

FDA SRS

89M880K35B

PubChem

16882

ChemSpider

15997.0

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, 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

BUTOXYCAINE

Structure

Physicochemical Descriptors

Cross References