EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B4OB0JHI1X
EPA CompTox	DTXSID30198146

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B4OB0JHI1X

EPA CompTox

DTXSID30198146


InChI Key	KCLANYCVBBTKTO-UHFFFAOYSA-N
Smiles	CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC
InChI	InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3

InChI Key

KCLANYCVBBTKTO-UHFFFAOYSA-N

Smiles

CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC

InChI

InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3

Property Name	Value
Molecular Formula	C16H26N2O3
Molecular Weight	294.19
AlogP	2.56
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	64.79
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H26N2O3

Molecular Weight

294.19

AlogP

2.56

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

64.79

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	499-67-2
NORMAN SUSDAT
FDA SRS	B4OB0JHI1X
PubChem	4935
ChemSpider	4766.0

Resources

Reference

CAS NUMBER

499-67-2

NORMAN SUSDAT

FDA SRS

B4OB0JHI1X

PubChem

4935

ChemSpider

4766.0

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

PROXYMETACAINE

Structure

Physicochemical Descriptors

Cross References