EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	533T23P5CF
EPA CompTox	DTXSID90189171

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

533T23P5CF

EPA CompTox

DTXSID90189171


InChI Key	FPNKCZKRICBAKG-UHFFFAOYSA-N
Smiles	CC1=CC(=O)C2=C(O1)C=C3C=C(C=C(C3=C2O)O)OC
InChI	InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3

InChI Key

FPNKCZKRICBAKG-UHFFFAOYSA-N

Smiles

CC1=CC(=O)C2=C(O1)C=C3C=C(C=C(C3=C2O)O)OC

InChI

InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3

Property Name	Value
Molecular Formula	C15H12O5
Molecular Weight	272.07
AlogP	2.67
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	79.9
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H12O5

Molecular Weight

272.07

AlogP

2.67

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

79.9

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	3567-00-8
NORMAN SUSDAT
FDA SRS	533T23P5CF
PubChem	72537
ChemSpider	65436.0

Resources

Reference

CAS NUMBER

3567-00-8

NORMAN SUSDAT

FDA SRS

533T23P5CF

PubChem

72537

ChemSpider

65436.0

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

RUBROFUSARIN

Structure

Physicochemical Descriptors

Cross References