EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0326WS59HU
EPA CompTox	DTXSID70915011

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0326WS59HU

EPA CompTox

DTXSID70915011


InChI Key	RBGUKBSLNOTVCD-UHFFFAOYSA-N
Smiles	O=C1C=2C=CC=CC2C(=O)C=3C1=CC=CC3C
InChI	InChI=1/C15H10O2/c1-9-5-4-8-12-13(9)15(17)11-7-3-2-6-10(11)14(12)16/h2-8H,1H3

InChI Key

RBGUKBSLNOTVCD-UHFFFAOYSA-N

Smiles

O=C1C=2C=CC=CC2C(=O)C=3C1=CC=CC3C

InChI

InChI=1/C15H10O2/c1-9-5-4-8-12-13(9)15(17)11-7-3-2-6-10(11)14(12)16/h2-8H,1H3

Property Name	Value
Molecular Formula	C15H10O2
Molecular Weight	222.07
AlogP	2.77
Hydrogen Bond Acceptor	2.0
Polar Surface Area	34.14
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H10O2

Molecular Weight

222.07

AlogP

2.77

Hydrogen Bond Acceptor

2.0

Polar Surface Area

34.14

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	954-07-4
NORMAN SUSDAT
FDA SRS	0326WS59HU
PubChem	70379

Resources

Reference

CAS NUMBER

954-07-4

NORMAN SUSDAT

FDA SRS

0326WS59HU

PubChem

70379

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

1-METHYLANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References