EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	XQX78QNQ57
EPA CompTox	DTXSID201031604

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

XQX78QNQ57

EPA CompTox

DTXSID201031604


InChI Key	FQVNMXZPGWLUFZ-OJAMQDPHNA-N
Smiles	C1C[C@@H]2[C@@H](CCN2C1)COC(=O)/C=C/C3=CC=C(C=C3)O
InChI	InChI=1/C17H21NO3/c19-15-6-3-13(4-7-15)5-8-17(20)21-12-14-9-11-18-10-1-2-16(14)18/h3-8,14,16,19H,1-2,9-12H2/b8-5+/t14-,16+/s2

InChI Key

FQVNMXZPGWLUFZ-OJAMQDPHNA-N

Smiles

C1C[C@@H]2[C@@H](CCN2C1)COC(=O)/C=C/C3=CC=C(C=C3)O

InChI

InChI=1/C17H21NO3/c19-15-6-3-13(4-7-15)5-8-17(20)21-12-14-9-11-18-10-1-2-16(14)18/h3-8,14,16,19H,1-2,9-12H2/b8-5+/t14-,16+/s2

Property Name	Value
Molecular Formula	C17H21NO3
Molecular Weight	287.15
AlogP	2.43
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	49.77
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H21NO3

Molecular Weight

287.15

AlogP

2.43

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

49.77

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	488-02-8
NORMAN SUSDAT
FDA SRS	XQX78QNQ57
PubChem	6452120
ChemSpider	4954561.0

Resources

Reference

CAS NUMBER

488-02-8

NORMAN SUSDAT

FDA SRS

XQX78QNQ57

PubChem

6452120

ChemSpider

4954561.0

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

THESININE

Structure

Physicochemical Descriptors

Cross References