EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID70716368

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID70716368


InChI Key	IQWPEJBUOJQPDE-AWEZNQCLSA-N
Smiles	CC(=O)C[C@@H](c1ccccc1)c1c(c2cc(ccc2oc1=O)O)O
InChI	InChI=1S/C19H16O5/c1-11(20)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(21)7-8-16(15)24-19(17)23/h2-8,10,14,21-22H,9H2,1H3/t14-/m0/s1

InChI Key

IQWPEJBUOJQPDE-AWEZNQCLSA-N

Smiles

CC(=O)C[C@@H](c1ccccc1)c1c(c2cc(ccc2oc1=O)O)O

InChI

InChI=1S/C19H16O5/c1-11(20)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(21)7-8-16(15)24-19(17)23/h2-8,10,14,21-22H,9H2,1H3/t14-/m0/s1

Property Name	Value
Molecular Formula	C19H16O5
Molecular Weight	324.1
AlogP	3.32
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	87.74
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H16O5

Molecular Weight

324.1

AlogP

3.32

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

87.74

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	63740-80-7
NORMAN SUSDAT
PubChem	54731323
ChemSpider	48059821.0

Resources

Reference

CAS NUMBER

63740-80-7

NORMAN SUSDAT

PubChem

54731323

ChemSpider

48059821.0

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...

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Last update: Monday, 3 November 2025

4,6-DIHYDROXY-3-[(1S)-3-OXO-1-PHENYLBUTYL]-2H-1-BENZOPYRAN-2-ONE ((S)-6-HYDROXYWARFARIN)

Structure

Physicochemical Descriptors

Cross References