EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	16XG8UE639
EPA CompTox	DTXSID60203378

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

16XG8UE639

EPA CompTox

DTXSID60203378


InChI Key	ATBZZQPALSPNMF-UHFFFAOYSA-N
Smiles	COC1=C(OC)C(O)=C2C(=O)C3=CC=CC=C3N(C)C2=C1
InChI	InChI=1S/C16H15NO4/c1-17-10-7-5-4-6-9(10)14(18)13-11(17)8-12(20-2)16(21-3)15(13)19/h4-8,19H,1-3H3

InChI Key

ATBZZQPALSPNMF-UHFFFAOYSA-N

Smiles

COC1=C(OC)C(O)=C2C(=O)C3=CC=CC=C3N(C)C2=C1

InChI

InChI=1S/C16H15NO4/c1-17-10-7-5-4-6-9(10)14(18)13-11(17)8-12(20-2)16(21-3)15(13)19/h4-8,19H,1-3H3

Property Name	Value
Molecular Formula	C16H15NO4
Molecular Weight	285.1
AlogP	2.41
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	60.69
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H15NO4

Molecular Weight

285.1

AlogP

2.41

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

60.69

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	5489-57-6
NORMAN SUSDAT
FDA SRS	16XG8UE639
PubChem	5281832
ChemSpider	4445138.0

Resources

Reference

CAS NUMBER

5489-57-6

NORMAN SUSDAT

FDA SRS

16XG8UE639

PubChem

5281832

ChemSpider

4445138.0

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, and Henri Xhaard. EcoDrugPLUS: An advanced database for drug target conservation analysis and environmental risk assessment. Nucleic Acids Research. In press.

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ARBORININE

Structure

Physicochemical Descriptors

Cross References