EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8R72C50E69
EPA CompTox	DTXSID80876664

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8R72C50E69

EPA CompTox

DTXSID80876664


InChI Key	LULCPJWUGUVEFU-UHFFFAOYSA-N
Smiles	O=C1C(O)=C(C(=O)C=2C=CC=CC12)C
InChI	InChI=1/C11H8O3/c1-6-9(12)7-4-2-3-5-8(7)11(14)10(6)13/h2-5,13H,1H3

InChI Key

LULCPJWUGUVEFU-UHFFFAOYSA-N

Smiles

O=C1C(O)=C(C(=O)C=2C=CC=CC12)C

InChI

InChI=1/C11H8O3/c1-6-9(12)7-4-2-3-5-8(7)11(14)10(6)13/h2-5,13H,1H3

Property Name	Value
Molecular Formula	C11H8O3
Molecular Weight	188.05
AlogP	1.9
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	54.37
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H8O3

Molecular Weight

188.05

AlogP

1.9

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

54.37

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	483-55-6
NORMAN SUSDAT
FDA SRS	8R72C50E69

Resources

Reference

CAS NUMBER

483-55-6

NORMAN SUSDAT

FDA SRS

8R72C50E69

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...

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Last update: Monday, 3 November 2025

2-HYDROXY-3-METHYL-1,4-NAPHTHOQUINONE

Structure

Physicochemical Descriptors

Cross References