EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	63A81F6A8V
EPA CompTox	DTXSID70231501

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

63A81F6A8V

EPA CompTox

DTXSID70231501


InChI Key	VSBFNCXKYIEYIS-UHFFFAOYSA-N
Smiles	OC(=O)C1c2ccccc2Oc2c1cccc2
InChI	InChI=1S/C14H10O3/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13/h1-8,13H,(H,15,16)

InChI Key

VSBFNCXKYIEYIS-UHFFFAOYSA-N

Smiles

OC(=O)C1c2ccccc2Oc2c1cccc2

InChI

InChI=1S/C14H10O3/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13/h1-8,13H,(H,15,16)

Property Name	Value
Molecular Formula	C14H10O3
Molecular Weight	226.06
AlogP	3.01
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	46.53
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H10O3

Molecular Weight

226.06

AlogP

3.01

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

46.53

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	82-07-5
NORMAN SUSDAT
FDA SRS	63A81F6A8V
PubChem	65736
ChemSpider	59159.0

Resources

Reference

CAS NUMBER

82-07-5

NORMAN SUSDAT

FDA SRS

63A81F6A8V

PubChem

65736

ChemSpider

59159.0

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

XANTHENE-9-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References