EcoDrugPlus


Keyword(s):	Indoor Environment Substances
Molecule Category	Free-form
EPA CompTox	DTXSID50274239

Keyword(s):

Indoor Environment Substances

Molecule Category

Free-form

EPA CompTox

DTXSID50274239


InChI Key	FTVWIRXFELQLPI-UHFFFAOYSA-N
Smiles	Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1
InChI	InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2

InChI Key

FTVWIRXFELQLPI-UHFFFAOYSA-N

Smiles

Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1

InChI

InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2

Property Name	Value
Molecular Formula	C15H12O5
Molecular Weight	272.07
AlogP	2.51
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	86.99
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H12O5

Molecular Weight

272.07

AlogP

2.51

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

86.99

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	67604-48-2
NORMAN SUSDAT
PubChem	932
ChemSpider	907.0

Resources

Reference

CAS NUMBER

67604-48-2

NORMAN SUSDAT

PubChem

932

ChemSpider

907.0

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

(+/-)-NARINGENIN

Structure

Physicochemical Descriptors

Cross References