EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WO53B5R5JN
EPA CompTox	DTXSID80184190

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WO53B5R5JN

EPA CompTox

DTXSID80184190


InChI Key	LMZUGHSRDZORTH-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)C1=CC(=O)C=CC1=O
InChI	InChI=1S/C13H10O3/c1-16-11-5-2-9(3-6-11)12-8-10(14)4-7-13(12)15/h2-8H,1H3

InChI Key

LMZUGHSRDZORTH-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)C1=CC(=O)C=CC1=O

InChI

InChI=1S/C13H10O3/c1-16-11-5-2-9(3-6-11)12-8-10(14)4-7-13(12)15/h2-8H,1H3

Property Name	Value
Molecular Formula	C13H10O3
Molecular Weight	214.06
AlogP	1.79
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	43.37
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H10O3

Molecular Weight

214.06

AlogP

1.79

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

43.37

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	30100-35-7
NORMAN SUSDAT
FDA SRS	WO53B5R5JN
PubChem	121637
ChemSpider	108533.0

Resources

Reference

CAS NUMBER

30100-35-7

NORMAN SUSDAT

FDA SRS

WO53B5R5JN

PubChem

121637

ChemSpider

108533.0

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

P-ANISYL-P-BENZOQUINONE

Structure

Physicochemical Descriptors

Cross References