EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	23RH73DZ65
EPA CompTox	DTXSID8024498

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

23RH73DZ65

EPA CompTox

DTXSID8024498


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	CDAWCLOXVUBKRW-UHFFFAOYSA-N
Smiles	Nc1ccccc1O
InChI	InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2

InChI Key

CDAWCLOXVUBKRW-UHFFFAOYSA-N

Smiles

Nc1ccccc1O

InChI

InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2

Property Name	Value
Molecular Formula	C6H7N1O1
Molecular Weight	109.05
AlogP	0.97
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	0.0
Polar Surface Area	46.25
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H7N1O1

Molecular Weight

109.05

AlogP

0.97

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

0.0

Polar Surface Area

46.25

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	95-55-6
NORMAN SUSDAT
FDA SRS	23RH73DZ65
PubChem	5801
ChemSpider	5596.0

Resources

Reference

CAS NUMBER

95-55-6

NORMAN SUSDAT

FDA SRS

23RH73DZ65

PubChem

5801

ChemSpider

5596.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

2-AMINOPHENOL

Structure

Physicochemical Descriptors

Cross References