EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LA6UVC88VD
EPA CompTox	DTXSID7073800

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LA6UVC88VD

EPA CompTox

DTXSID7073800


InChI Key	NISLLQUWIJASOV-UHFFFAOYSA-N
Smiles	CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1
InChI	InChI=1S/C18H20N2O2/c1-18(2,3)20(17(22)15-12-8-5-9-13-15)19-16(21)14-10-6-4-7-11-14/h4-13H,1-3H3,(H,19,21)

InChI Key

NISLLQUWIJASOV-UHFFFAOYSA-N

Smiles

CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1

InChI

InChI=1S/C18H20N2O2/c1-18(2,3)20(17(22)15-12-8-5-9-13-15)19-16(21)14-10-6-4-7-11-14/h4-13H,1-3H3,(H,19,21)

Property Name	Value
Molecular Formula	C18H20N2O2
Molecular Weight	296.15
AlogP	3.85
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	52.9
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H20N2O2

Molecular Weight

296.15

AlogP

3.85

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

52.9

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	112225-87-3
NORMAN SUSDAT
FDA SRS	LA6UVC88VD
PubChem	86307
ChemSpider	77850.0

Resources

Reference

CAS NUMBER

112225-87-3

NORMAN SUSDAT

FDA SRS

LA6UVC88VD

PubChem

86307

ChemSpider

77850.0

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

1,2-DIBENZOYL-1-TERT-BUTYLHYDRAZINE

Structure

Physicochemical Descriptors

Cross References