EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10204294

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10204294


InChI Key	QSRIZZQWNHKERT-AWEZNQCLSA-N
Smiles	Cc1c(O)cc(O)c2c1O[C@@H](CC2=O)c1ccccc1
InChI	InChI=1S/C16H14O4/c1-9-11(17)7-12(18)15-13(19)8-14(20-16(9)15)10-5-3-2-4-6-10/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1

InChI Key

QSRIZZQWNHKERT-AWEZNQCLSA-N

Smiles

Cc1c(O)cc(O)c2c1O[C@@H](CC2=O)c1ccccc1

InChI

InChI=1S/C16H14O4/c1-9-11(17)7-12(18)15-13(19)8-14(20-16(9)15)10-5-3-2-4-6-10/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1

Property Name	Value
Molecular Formula	C16H14O4
Molecular Weight	270.09
AlogP	3.11
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	66.76
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H14O4

Molecular Weight

270.09

AlogP

3.11

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

66.76

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	55743-21-0
NORMAN SUSDAT
PubChem	6453244
ChemSpider	4955632.0

Resources

Reference

CAS NUMBER

55743-21-0

NORMAN SUSDAT

PubChem

6453244

ChemSpider

4955632.0

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

(S)-2,3-DIHYDRO-5,7-DIHYDROXY-8-METHYL-2-PHENYL-4-BENZOPYRONE

Structure

Physicochemical Descriptors

Cross References