EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7E7PA84HJ3
EPA CompTox	DTXSID10222771

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7E7PA84HJ3

EPA CompTox

DTXSID10222771


InChI Key	JOTMHHYUUQXHCF-UHFFFAOYSA-N
Smiles	F[B-](F)(F)F.CCCCN(CCCC)c1ccc(cc1Cl)[N+]#N
InChI	InChI=1S/C14H21ClN3/c1-3-5-9-18(10-6-4-2)14-8-7-12(17-16)11-13(14)15/h7-8,11H,3-6,9-10H2,1-2H3/q+1

InChI Key

JOTMHHYUUQXHCF-UHFFFAOYSA-N

Smiles

F[B-](F)(F)F.CCCCN(CCCC)c1ccc(cc1Cl)[N+]#N

InChI

InChI=1S/C14H21ClN3/c1-3-5-9-18(10-6-4-2)14-8-7-12(17-16)11-13(14)15/h7-8,11H,3-6,9-10H2,1-2H3/q+1

Property Name	Value
Molecular Formula	C14H21Cl1N3
Molecular Weight	266.14
AlogP	5.23
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	31.39
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H21Cl1N3

Molecular Weight

266.14

AlogP

5.23

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

31.39

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	72470-82-7
NORMAN SUSDAT
FDA SRS	7E7PA84HJ3
PubChem	16205274
ChemSpider	14948495.0

Resources

Reference

CAS NUMBER

72470-82-7

NORMAN SUSDAT

FDA SRS

7E7PA84HJ3

PubChem

16205274

ChemSpider

14948495.0

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

3-CHLORO-4-DIBUTYLAMINOBENZENEDIAZONIUM TETRAFLUOROBORATE

Structure

Physicochemical Descriptors

Cross References