EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4BF9Y4VDU7
EPA CompTox	DTXSID70192022

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4BF9Y4VDU7

EPA CompTox

DTXSID70192022


InChI Key	DYPXUDSNLBBKIG-UHFFFAOYSA-N
Smiles	Cc1cc2c(Oc3c(C2)cccc3)c(C)c1
InChI	InChI=1S/C15H14O/c1-10-7-11(2)15-13(8-10)9-12-5-3-4-6-14(12)16-15/h3-8H,9H2,1-2H3

InChI Key

DYPXUDSNLBBKIG-UHFFFAOYSA-N

Smiles

Cc1cc2c(Oc3c(C2)cccc3)c(C)c1

InChI

InChI=1S/C15H14O/c1-10-7-11(2)15-13(8-10)9-12-5-3-4-6-14(12)16-15/h3-8H,9H2,1-2H3

Property Name	Value
Molecular Formula	C15H14O1
Molecular Weight	210.1
AlogP	4.0
Hydrogen Bond Acceptor	1.0
Polar Surface Area	9.23
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C15H14O1

Molecular Weight

210.1

AlogP

4.0

Hydrogen Bond Acceptor

1.0

Polar Surface Area

9.23

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	38731-84-9
NORMAN SUSDAT
FDA SRS	4BF9Y4VDU7
PubChem	3016010
ChemSpider	2284030.0

Resources

Reference

CAS NUMBER

38731-84-9

NORMAN SUSDAT

FDA SRS

4BF9Y4VDU7

PubChem

3016010

ChemSpider

2284030.0

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...

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Last update: Monday, 3 November 2025

2,4-DIMETHYL-9H-XANTHENE

Structure

Physicochemical Descriptors

Cross References