EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID401000847

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID401000847


InChI Key	BXRMFUZPBYHYSM-PHDIDXHHSA-N
Smiles	N[C@H]1[C@@H](COC(OC1)(C)C)O
InChI	InChI=1S/C7H15NO3.ClH/c1-7(2)10-3-5(8)6(9)4-11-7;/h5-6,9H,3-4,8H2,1-2H3;1H/t5-,6-;/m0./s1

InChI Key

BXRMFUZPBYHYSM-PHDIDXHHSA-N

Smiles

N[C@H]1[C@@H](COC(OC1)(C)C)O

InChI

InChI=1S/C7H15NO3.ClH/c1-7(2)10-3-5(8)6(9)4-11-7;/h5-6,9H,3-4,8H2,1-2H3;1H/t5-,6-;/m0./s1

Property Name	Value
Molecular Formula	C7H15NO3
Molecular Weight	197.08
AlogP	-0.12
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	64.71
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H15NO3

Molecular Weight

197.08

AlogP

-0.12

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

64.71

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	79944-37-9
NORMAN SUSDAT
PubChem	53472017
ChemSpider	95600580.0

Resources

Reference

CAS NUMBER

79944-37-9

NORMAN SUSDAT

PubChem

53472017

ChemSpider

95600580.0

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

6-AMINO-2,2-DIMETHYL-1,3-DIOXEPAN-5-OL--HYDROGEN CHLORIDE (1/1)

Structure

Physicochemical Descriptors

Cross References