EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	C056Z8HKFA
EPA CompTox	DTXSID0035954

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

C056Z8HKFA

EPA CompTox

DTXSID0035954


InChI Key	CGMKPKRNUNDACU-UHFFFAOYSA-N
Smiles	Cl.CCCCCCCCCCCCNC(N)=N
InChI	InChI=1S/C13H29N3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;/h2-12H2,1H3,(H4,14,15,16);1H

InChI Key

CGMKPKRNUNDACU-UHFFFAOYSA-N

Smiles

Cl.CCCCCCCCCCCCNC(N)=N

InChI

InChI=1S/C13H29N3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;/h2-12H2,1H3,(H4,14,15,16);1H

Property Name	Value
Molecular Formula	C13H30ClN3
Molecular Weight	263.21
AlogP	3.81
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	61.9
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H30ClN3

Molecular Weight

263.21

AlogP

3.81

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

11.0

Polar Surface Area

61.9

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	13590-97-1
NORMAN SUSDAT
FDA SRS	C056Z8HKFA

Resources

Reference

CAS NUMBER

13590-97-1

NORMAN SUSDAT

FDA SRS

C056Z8HKFA

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

GUANIDINE, N-DODECYL-, HYDROCHLORIDE (1:1)

Structure

Physicochemical Descriptors

Cross References