EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID90332125

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID90332125


InChI Key	KWAOMPWGIIXDPH-MVWHLILJSA-N
Smiles	O[C@H]1CN2CC3=CC4=C(OCO4)C=C3[C@]11C=C[C@H](O)C[C@H]21
InChI	InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14-,15-,16-/m0/s1

InChI Key

KWAOMPWGIIXDPH-MVWHLILJSA-N

Smiles

O[C@H]1CN2CC3=CC4=C(OCO4)C=C3[C@]11C=C[C@H](O)C[C@H]21

InChI

InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14-,15-,16-/m0/s1

Property Name	Value
Molecular Formula	C16H17NO4
Molecular Weight	287.12
AlogP	0.53
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Polar Surface Area	62.16
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H17NO4

Molecular Weight

287.12

AlogP

0.53

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Polar Surface Area

62.16

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	61948-11-6
NORMAN SUSDAT
PubChem	443670
ChemSpider	391790.0

Resources

Reference

CAS NUMBER

61948-11-6

NORMAN SUSDAT

PubChem

443670

ChemSpider

391790.0

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

BULBISPERMINE

Structure

Physicochemical Descriptors

Cross References