EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M9J7A2WQ2L
EPA CompTox	DTXSID00193724

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M9J7A2WQ2L

EPA CompTox

DTXSID00193724


InChI Key	IMDZOFHRUMJNQR-UHFFFAOYSA-N
Smiles	CC(C)(C)c1cc(c(c(c1)C(C)(C)C)[N+](=O)[O-])C(C)(C)C
InChI	InChI=1S/C18H29NO2/c1-16(2,3)12-10-13(17(4,5)6)15(19(20)21)14(11-12)18(7,8)9/h10-11H,1-9H3

InChI Key

IMDZOFHRUMJNQR-UHFFFAOYSA-N

Smiles

CC(C)(C)c1cc(c(c(c1)C(C)(C)C)[N+](=O)[O-])C(C)(C)C

InChI

InChI=1S/C18H29NO2/c1-16(2,3)12-10-13(17(4,5)6)15(19(20)21)14(11-12)18(7,8)9/h10-11H,1-9H3

Property Name	Value
Molecular Formula	C18H29N1O2
Molecular Weight	291.22
AlogP	5.49
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	43.14
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H29N1O2

Molecular Weight

291.22

AlogP

5.49

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

43.14

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	4074-25-3
NORMAN SUSDAT
FDA SRS	M9J7A2WQ2L
PubChem	77691
ChemSpider	70092.0

Resources

Reference

CAS NUMBER

4074-25-3

NORMAN SUSDAT

FDA SRS

M9J7A2WQ2L

PubChem

77691

ChemSpider

70092.0

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

1,3,5-TRI(TERT-BUTYL)-2-NITROBENZENE

Structure

Physicochemical Descriptors

Cross References