EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	4YJ94A3D8W
EPA CompTox	DTXSID40199649

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

4YJ94A3D8W

EPA CompTox

DTXSID40199649


InChI Key	WHFUDAOCYRYAKQ-LBPRGKRZSA-N
Smiles	COC1=C(O)C2=C(C[C@@H]3N(C)CCC4=CC(OC)=C(O)C2=C34)C=C1
InChI	InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m0/s1

InChI Key

WHFUDAOCYRYAKQ-LBPRGKRZSA-N

Smiles

COC1=C(O)C2=C(C[C@@H]3N(C)CCC4=CC(OC)=C(O)C2=C34)C=C1

InChI

InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m0/s1

Property Name	Value
Molecular Formula	C19H21NO4
Molecular Weight	327.15
AlogP	2.87
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	62.16
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H21NO4

Molecular Weight

327.15

AlogP

2.87

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

62.16

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	517-56-6
NORMAN SUSDAT
FDA SRS	4YJ94A3D8W
PubChem	160500
ChemSpider	141039.0

Resources

Reference

CAS NUMBER

517-56-6

NORMAN SUSDAT

FDA SRS

4YJ94A3D8W

PubChem

160500

ChemSpider

141039.0

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

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Structure

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