EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3H8AEG6204
EPA CompTox	DTXSID20716459

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3H8AEG6204

EPA CompTox

DTXSID20716459


InChI Key	JFCOGWFGPAUYNK-CQSZACIVSA-N
Smiles	CC(=O)C[C@H](c1ccccc1)c1c(=O)c2cc(ccc2oc1O)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/h2-8,10,14,21,23H,9H2,1H3/t14-/m1/s1

InChI Key

JFCOGWFGPAUYNK-CQSZACIVSA-N

Smiles

CC(=O)C[C@H](c1ccccc1)c1c(=O)c2cc(ccc2oc1O)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/h2-8,10,14,21,23H,9H2,1H3/t14-/m1/s1

Property Name	Value
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 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	63740-75-0
NORMAN SUSDAT
FDA SRS	3H8AEG6204
PubChem	54750067

Resources

Reference

CAS NUMBER

63740-75-0

NORMAN SUSDAT

FDA SRS

3H8AEG6204

PubChem

54750067

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

(R)-6-HYDROXYWARFARIN

Structure

Physicochemical Descriptors

Cross References