EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7066194

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7066194


InChI Key	XQBHPGINZRUJMP-UHFFFAOYSA-N
Smiles	CCOC(=O)C(=CNc1cc2c(OCO2)cc1)C(=O)OCC
InChI	InChI=1S/C15H17NO6/c1-3-19-14(17)11(15(18)20-4-2)8-16-10-5-6-12-13(7-10)22-9-21-12/h5-8,16H,3-4,9H2,1-2H3

InChI Key

XQBHPGINZRUJMP-UHFFFAOYSA-N

Smiles

CCOC(=O)C(=CNc1cc2c(OCO2)cc1)C(=O)OCC

InChI

InChI=1S/C15H17NO6/c1-3-19-14(17)11(15(18)20-4-2)8-16-10-5-6-12-13(7-10)22-9-21-12/h5-8,16H,3-4,9H2,1-2H3

Property Name	Value
Molecular Formula	C15H17N1O6
Molecular Weight	307.11
AlogP	1.84
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	83.09
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H17N1O6

Molecular Weight

307.11

AlogP

1.84

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

83.09

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	17394-77-3
NORMAN SUSDAT
PubChem	86562
ChemSpider	78071.0

Resources

Reference

CAS NUMBER

17394-77-3

NORMAN SUSDAT

PubChem

86562

ChemSpider

78071.0

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

PROPANEDIOIC ACID, [(1,3-BENZODIOXOL-5-YLAMINO)METHYLENE]-, DIETHYL ESTER

Structure

Physicochemical Descriptors

Cross References