EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7MM82BI2P9
EPA CompTox	DTXSID80240907

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7MM82BI2P9

EPA CompTox

DTXSID80240907


InChI Key	BPIFGYNBAXQRTO-UHFFFAOYSA-N
Smiles	CC(C)(C)C(=O)NNC1=C(Cl)C=C(N)C=C1
InChI	InChI=1S/C11H16ClN3O/c1-11(2,3)10(16)15-14-9-5-4-7(13)6-8(9)12/h4-6,14H,13H2,1-3H3,(H,15,16)

InChI Key

BPIFGYNBAXQRTO-UHFFFAOYSA-N

Smiles

CC(C)(C)C(=O)NNC1=C(Cl)C=C(N)C=C1

InChI

InChI=1S/C11H16ClN3O/c1-11(2,3)10(16)15-14-9-5-4-7(13)6-8(9)12/h4-6,14H,13H2,1-3H3,(H,15,16)

Property Name	Value
Molecular Formula	C11H16Cl1N3O1
Molecular Weight	241.1
AlogP	3.25
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	70.64
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H16Cl1N3O1

Molecular Weight

241.1

AlogP

3.25

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

70.64

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	94166-49-1
NORMAN SUSDAT
FDA SRS	7MM82BI2P9
PubChem	3023909
ChemSpider	2289960.0

Resources

Reference

CAS NUMBER

94166-49-1

NORMAN SUSDAT

FDA SRS

7MM82BI2P9

PubChem

3023909

ChemSpider

2289960.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

N'-(4-AMINO-2-CHLOROPHENYL)-2,2-DIMETHYLPROPIONOHYDRAZIDE

Structure

Physicochemical Descriptors

Cross References