EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Salt-form
UNII	Z5Y843J6KQ
EPA CompTox	DTXSID3070462

Keyword(s):

Drinking Water Chemicals

Molecule Category

Salt-form

UNII

Z5Y843J6KQ

EPA CompTox

DTXSID3070462


InChI Key	VXYWXJXCQSDNHX-UHFFFAOYSA-N
Smiles	Cl.Cl.Nc1ccc(OCCO)c(N)c1
InChI	InChI=1S/C8H12N2O2.2ClH/c9-6-1-2-8(7(10)5-6)12-4-3-11;;/h1-2,5,11H,3-4,9-10H2;2*1H

InChI Key

VXYWXJXCQSDNHX-UHFFFAOYSA-N

Smiles

Cl.Cl.Nc1ccc(OCCO)c(N)c1

InChI

InChI=1S/C8H12N2O2.2ClH/c9-6-1-2-8(7(10)5-6)12-4-3-11;;/h1-2,5,11H,3-4,9-10H2;2*1H

Property Name	Value
Molecular Formula	C8H14Cl2N2O2
Molecular Weight	240.04
AlogP	1.07
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	81.5
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H14Cl2N2O2

Molecular Weight

240.04

AlogP

1.07

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

81.5

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	66422-95-5
NORMAN SUSDAT
FDA SRS	Z5Y843J6KQ

Resources

Reference

CAS NUMBER

66422-95-5

NORMAN SUSDAT

FDA SRS

Z5Y843J6KQ

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

ETHANOL, 2-(2,4-DIAMINOPHENOXY)-, HYDROCHLORIDE (1:2)

Structure

Physicochemical Descriptors

Cross References