EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SY9IO0B44O
EPA CompTox	DTXSID50176380

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SY9IO0B44O

EPA CompTox

DTXSID50176380


InChI Key	LGFDNUSAWCHVJN-UHFFFAOYSA-N
Smiles	CC1=C(C)C(=O)c2ccccc2C1=O
InChI	InChI=1S/C12H10O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h3-6H,1-2H3

InChI Key

LGFDNUSAWCHVJN-UHFFFAOYSA-N

Smiles

CC1=C(C)C(=O)c2ccccc2C1=O

InChI

InChI=1S/C12H10O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h3-6H,1-2H3

Property Name	Value
Molecular Formula	C12H10O2
Molecular Weight	186.07
AlogP	2.4
Hydrogen Bond Acceptor	2.0
Polar Surface Area	34.14
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H10O2

Molecular Weight

186.07

AlogP

2.4

Hydrogen Bond Acceptor

2.0

Polar Surface Area

34.14

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2197-57-1
NORMAN SUSDAT
FDA SRS	SY9IO0B44O
PubChem	16615

Resources

Reference

CAS NUMBER

2197-57-1

NORMAN SUSDAT

FDA SRS

SY9IO0B44O

PubChem

16615

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

2,3-DIMETHYL-1,4-NAPHTHOQUINONE

Structure

Physicochemical Descriptors

Cross References