EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F22DJI2649
EPA CompTox	DTXSID1041687

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F22DJI2649

EPA CompTox

DTXSID1041687


InChI Key	SXLBEAVIHFLZQB-UHFFFAOYSA-N
Smiles	CCC(C(c1ccc(Cl)cc1)c2ccc(Cl)cc2)[N+]([O-])=O;CCC(C(c1ccc(Cl)cc1)c2ccc(Cl)cc2)[N+]([O-])=O.CC(C(c3ccc(Cl)cc3)c4ccc(Cl)cc4)[N+]([O-])=O
InChI	InChI=1S/C16H15Cl2NO2/c1-2-15(19(20)21)16(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,15-16H,2H2,1H3

InChI Key

SXLBEAVIHFLZQB-UHFFFAOYSA-N

Smiles

CCC(C(c1ccc(Cl)cc1)c2ccc(Cl)cc2)[N+]([O-])=O;CCC(C(c1ccc(Cl)cc1)c2ccc(Cl)cc2)[N+]([O-])=O.CC(C(c3ccc(Cl)cc3)c4ccc(Cl)cc4)[N+]([O-])=O

InChI

InChI=1S/C16H15Cl2NO2/c1-2-15(19(20)21)16(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,15-16H,2H2,1H3

Property Name	Value
Molecular Formula	C16H15Cl2N1O2
Molecular Weight	323.05
AlogP	5.18
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	43.14
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H15Cl2N1O2

Molecular Weight

323.05

AlogP

5.18

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

43.14

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	117-26-0
NORMAN SUSDAT
FDA SRS	F22DJI2649

Resources

Reference

CAS NUMBER

117-26-0

NORMAN SUSDAT

FDA SRS

F22DJI2649

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

1,1-BIS(P-CHLOROPHENYL)-2-NITROBUTANE

Structure

Physicochemical Descriptors

Cross References