EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80233112

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80233112


InChI Key	SSKPYDDQRFDAPB-UHFFFAOYSA-N
Smiles	F[B-](F)(F)F.CCN(CC)c1c(Oc2ccc(Cl)cc2)cc([N+]#N)c(Cl)c1
InChI	InChI=1S/C16H16Cl2N3O/c1-3-21(4-2)15-9-13(18)14(20-19)10-16(15)22-12-7-5-11(17)6-8-12/h5-10H,3-4H2,1-2H3/q+1

InChI Key

SSKPYDDQRFDAPB-UHFFFAOYSA-N

Smiles

F[B-](F)(F)F.CCN(CC)c1c(Oc2ccc(Cl)cc2)cc([N+]#N)c(Cl)c1

InChI

InChI=1S/C16H16Cl2N3O/c1-3-21(4-2)15-9-13(18)14(20-19)10-16(15)22-12-7-5-11(17)6-8-12/h5-10H,3-4H2,1-2H3/q+1

Property Name	Value
Molecular Formula	C16H16Cl2N3O1
Molecular Weight	336.07
AlogP	6.12
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	40.62
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H16Cl2N3O1

Molecular Weight

336.07

AlogP

6.12

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

40.62

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	84196-02-1
NORMAN SUSDAT
PubChem	16205459
ChemSpider	17333664.0

Resources

Reference

CAS NUMBER

84196-02-1

NORMAN SUSDAT

PubChem

16205459

ChemSpider

17333664.0

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

2-CHLORO-5-(4-CHLOROPHENOXY)-4-DIETHYLAMINOBENZENEDIAZONIUM TETRAFLUOROBORATE

Structure

Physicochemical Descriptors

Cross References