EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TOS1492Q9O
EPA CompTox	DTXSID6041422

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TOS1492Q9O

EPA CompTox

DTXSID6041422


InChI Key	GZEYLLPOQRZUDF-UHFFFAOYSA-N
Smiles	CN(C)c1cc2c(cc1)c(C)cc(=O)o2
InChI	InChI=1S/C12H13NO2/c1-8-6-12(14)15-11-7-9(13(2)3)4-5-10(8)11/h4-7H,1-3H3

InChI Key

GZEYLLPOQRZUDF-UHFFFAOYSA-N

Smiles

CN(C)c1cc2c(cc1)c(C)cc(=O)o2

InChI

InChI=1S/C12H13NO2/c1-8-6-12(14)15-11-7-9(13(2)3)4-5-10(8)11/h4-7H,1-3H3

Property Name	Value
Molecular Formula	C12H13N1O2
Molecular Weight	203.09
AlogP	2.17
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	33.45
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H13N1O2

Molecular Weight

203.09

AlogP

2.17

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

33.45

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	87-01-4
NORMAN SUSDAT
FDA SRS	TOS1492Q9O
PubChem	6867
ChemSpider	6605.0

Resources

Reference

CAS NUMBER

87-01-4

NORMAN SUSDAT

FDA SRS

TOS1492Q9O

PubChem

6867

ChemSpider

6605.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

7-(DIMETHYLAMINO)-4-METHYLCOUMARIN

Structure

Physicochemical Descriptors

Cross References