EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID70939075

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID70939075


InChI Key	RCTGERXIFCOAHF-UHFFFAOYSA-N
Smiles	CC(=O)CC(c1ccccc1)c1c(c2cccc(c2oc1=O)O)O
InChI	InChI=1S/C19H16O5/c1-11(20)10-14(12-6-3-2-4-7-12)16-17(22)13-8-5-9-15(21)18(13)24-19(16)23/h2-9,14,21-22H,10H2,1H3

InChI Key

RCTGERXIFCOAHF-UHFFFAOYSA-N

Smiles

CC(=O)CC(c1ccccc1)c1c(c2cccc(c2oc1=O)O)O

InChI

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

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	17834-04-7
NORMAN SUSDAT
PubChem	54697550
ChemSpider	141639.0

Resources

Reference

CAS NUMBER

17834-04-7

NORMAN SUSDAT

PubChem

54697550

ChemSpider

141639.0

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

2,8-DIHYDROXY-3-(3-OXO-1-PHENYLBUTYL)-4H-1-BENZOPYRAN-4-ONE (8-HYDROXYWARFARIN)

Structure

Physicochemical Descriptors

Cross References