EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	653GN04T2G
EPA CompTox	DTXSID60212203

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

653GN04T2G

EPA CompTox

DTXSID60212203


InChI Key	PXBFSRVXEKCBFP-UHFFFAOYSA-N
Smiles	CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(=O)C)cc1
InChI	InChI=1S/C19H19NO6/c1-13(21)20-15-7-9-16(10-8-15)24-11-12-25-19(23)17-5-3-4-6-18(17)26-14(2)22/h3-10H,11-12H2,1-2H3,(H,20,21)

InChI Key

PXBFSRVXEKCBFP-UHFFFAOYSA-N

Smiles

CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(=O)C)cc1

InChI

InChI=1S/C19H19NO6/c1-13(21)20-15-7-9-16(10-8-15)24-11-12-25-19(23)17-5-3-4-6-18(17)26-14(2)22/h3-10H,11-12H2,1-2H3,(H,20,21)

Property Name	Value
Molecular Formula	C19H19N1O6
Molecular Weight	357.12
AlogP	3.46
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	94.42
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C19H19N1O6

Molecular Weight

357.12

AlogP

3.46

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

94.42

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	62992-61-4
NORMAN SUSDAT
FDA SRS	653GN04T2G
PubChem	44258
ChemSpider	40271.0

Resources

Reference

CAS NUMBER

62992-61-4

NORMAN SUSDAT

FDA SRS

653GN04T2G

PubChem

44258

ChemSpider

40271.0

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

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Structure

Physicochemical Descriptors

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