EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	ZZT5GBZ8KE
EPA CompTox	DTXSID90169675

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

ZZT5GBZ8KE

EPA CompTox

DTXSID90169675


InChI Key	GLYPKDKODVRYGP-UHFFFAOYSA-O
Smiles	COC1=C(O)C2=C[N+]3=C(C=C2C=C1)C1=CC2=C(OCO2)C=C1CC3
InChI	InChI=1S/C19H15NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,6-9H,4-5,10H2,1H3/p+1

InChI Key

GLYPKDKODVRYGP-UHFFFAOYSA-O

Smiles

COC1=C(O)C2=C[N+]3=C(C=C2C=C1)C1=CC2=C(OCO2)C=C1CC3

InChI

InChI=1S/C19H15NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,6-9H,4-5,10H2,1H3/p+1

Property Name	Value
Molecular Formula	C19H16NO4
Molecular Weight	322.11
AlogP	1.13
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	49.2
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H16NO4

Molecular Weight

322.11

AlogP

1.13

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

49.2

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	17388-19-1
NORMAN SUSDAT
FDA SRS	ZZT5GBZ8KE
PubChem	72704
ChemSpider	65548.0

Resources

Reference

CAS NUMBER

17388-19-1

NORMAN SUSDAT

FDA SRS

ZZT5GBZ8KE

PubChem

72704

ChemSpider

65548.0

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

BENZO(G)-1,3-BENZODIOXOLO(5,6-A)QUINOLIZINIUM, 5,6-DIHYDRO-9-HYDROXY-10-METHOXY-

Structure

Physicochemical Descriptors

Cross References