EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CMN65165X5
EPA CompTox	DTXSID9044582

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CMN65165X5

EPA CompTox

DTXSID9044582


InChI Key	MINYPECWDZURGR-UHFFFAOYSA-N
Smiles	Cc1c(C)c(c(c(c1C)N(=O)=O)C(C)(C)C)N(=O)=O
InChI	InChI=1S/C13H18N2O4/c1-7-8(2)11(14(16)17)10(13(4,5)6)12(9(7)3)15(18)19/h1-6H3

InChI Key

MINYPECWDZURGR-UHFFFAOYSA-N

Smiles

Cc1c(C)c(c(c(c1C)N(=O)=O)C(C)(C)C)N(=O)=O

InChI

InChI=1S/C13H18N2O4/c1-7-8(2)11(14(16)17)10(13(4,5)6)12(9(7)3)15(18)19/h1-6H3

Property Name	Value
Molecular Formula	C13H18N2O4
Molecular Weight	266.13
AlogP	3.73
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	86.28
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H18N2O4

Molecular Weight

266.13

AlogP

3.73

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

86.28

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	145-39-1
NORMAN SUSDAT
FDA SRS	CMN65165X5
PubChem	67350
ChemSpider	60681.0

Resources

Reference

CAS NUMBER

145-39-1

NORMAN SUSDAT

FDA SRS

CMN65165X5

PubChem

67350

ChemSpider

60681.0

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

1-TERT-BUTYL-3,4,5-TRIMETHYL-2,6-DINITROBENZENE

Structure

Physicochemical Descriptors

Cross References