EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1Q49IC9FAW
EPA CompTox	DTXSID6044519

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1Q49IC9FAW

EPA CompTox

DTXSID6044519


InChI Key	UHWURQRPEIFIAK-UHFFFAOYSA-N
Smiles	Cc1c(cc2c(c1N(=O)=O)C(C)(C)CC2(C)C)N(=O)=O
InChI	InChI=1S/C14H18N2O4/c1-8-10(15(17)18)6-9-11(12(8)16(19)20)14(4,5)7-13(9,2)3/h6H,7H2,1-5H3

InChI Key

UHWURQRPEIFIAK-UHFFFAOYSA-N

Smiles

Cc1c(cc2c(c1N(=O)=O)C(C)(C)CC2(C)C)N(=O)=O

InChI

InChI=1S/C14H18N2O4/c1-8-10(15(17)18)6-9-11(12(8)16(19)20)14(4,5)7-13(9,2)3/h6H,7H2,1-5H3

Property Name	Value
Molecular Formula	C14H18N2O4
Molecular Weight	278.13
AlogP	3.77
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	86.28
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H18N2O4

Molecular Weight

278.13

AlogP

3.77

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

86.28

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	116-66-5
NORMAN SUSDAT
FDA SRS	1Q49IC9FAW
PubChem	67005
ChemSpider	60362.0

Resources

Reference

CAS NUMBER

116-66-5

NORMAN SUSDAT

FDA SRS

1Q49IC9FAW

PubChem

67005

ChemSpider

60362.0

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...

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

Last update: Monday, 3 November 2025

1,1,3,3,5-PENTAMETHYL-4,6-DINITRO-2,3-DIHYDRO-1H-INDENE

Structure

Physicochemical Descriptors

Cross References