EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4C95248UY0
EPA CompTox	DTXSID9041443

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4C95248UY0

EPA CompTox

DTXSID9041443


InChI Key	JCWVUDIGEJLVPS-UHFFFAOYSA-N
Smiles	CC(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/C15H13Cl2NO2/c1-10(18(19)20)15(11-2-6-13(16)7-3-11)12-4-8-14(17)9-5-12/h2-10,15H,1H3

InChI Key

JCWVUDIGEJLVPS-UHFFFAOYSA-N

Smiles

CC(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/C15H13Cl2NO2/c1-10(18(19)20)15(11-2-6-13(16)7-3-11)12-4-8-14(17)9-5-12/h2-10,15H,1H3

Property Name	Value
Molecular Formula	C15H13Cl2N1O2
Molecular Weight	309.03
AlogP	4.79
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	43.14
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H13Cl2N1O2

Molecular Weight

309.03

AlogP

4.79

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

43.14

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	117-27-1
NORMAN SUSDAT
FDA SRS	4C95248UY0

Resources

Reference

CAS NUMBER

117-27-1

NORMAN SUSDAT

FDA SRS

4C95248UY0

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-NITROPROPANE

Structure

Physicochemical Descriptors

Cross References