EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SZX3GP4GT9
EPA CompTox	DTXSID40179688

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SZX3GP4GT9

EPA CompTox

DTXSID40179688


InChI Key	OSICDPWAPKXXHT-UHFFFAOYSA-N
Smiles	CC(C)(C)c1cc(c(N=O)c(c1)C(C)(C)C)C(C)(C)C
InChI	InChI=1S/C18H29NO/c1-16(2,3)12-10-13(17(4,5)6)15(19-20)14(11-12)18(7,8)9/h10-11H,1-9H3

InChI Key

OSICDPWAPKXXHT-UHFFFAOYSA-N

Smiles

CC(C)(C)c1cc(c(N=O)c(c1)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C18H29NO/c1-16(2,3)12-10-13(17(4,5)6)15(19-20)14(11-12)18(7,8)9/h10-11H,1-9H3

Property Name	Value
Molecular Formula	C18H29N1O1
Molecular Weight	275.22
AlogP	5.98
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	29.43
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H29N1O1

Molecular Weight

275.22

AlogP

5.98

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

29.43

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	24973-59-9
NORMAN SUSDAT
FDA SRS	SZX3GP4GT9
PubChem	90676
ChemSpider	81870.0

Resources

Reference

CAS NUMBER

24973-59-9

NORMAN SUSDAT

FDA SRS

SZX3GP4GT9

PubChem

90676

ChemSpider

81870.0

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

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

Structure

Physicochemical Descriptors

Cross References