EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3TDU3Q5QNE
EPA CompTox	DTXSID00239671

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3TDU3Q5QNE

EPA CompTox

DTXSID00239671


InChI Key	OCNSJNPDSQVAHJ-UHFFFAOYSA-N
Smiles	COCCOCCNc1cc(O)c(C)cc1
InChI	InChI=1S/C12H19NO3/c1-10-3-4-11(9-12(10)14)13-5-6-16-8-7-15-2/h3-4,9,13-14H,5-8H2,1-2H3

InChI Key

OCNSJNPDSQVAHJ-UHFFFAOYSA-N

Smiles

COCCOCCNc1cc(O)c(C)cc1

InChI

InChI=1S/C12H19NO3/c1-10-3-4-11(9-12(10)14)13-5-6-16-8-7-15-2/h3-4,9,13-14H,5-8H2,1-2H3

Property Name	Value
Molecular Formula	C12H19N1O3
Molecular Weight	225.14
AlogP	1.78
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	50.72
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H19N1O3

Molecular Weight

225.14

AlogP

1.78

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

50.72

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	93803-66-8
NORMAN SUSDAT
FDA SRS	3TDU3Q5QNE
PubChem	3022407
ChemSpider	2288914.0

Resources

Reference

CAS NUMBER

93803-66-8

NORMAN SUSDAT

FDA SRS

3TDU3Q5QNE

PubChem

3022407

ChemSpider

2288914.0

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

5-((2-(2-METHOXYETHOXY)ETHYL)AMINO)-O-CRESOL

Structure

Physicochemical Descriptors

Cross References