EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8QU4NWJ5JM
EPA CompTox	DTXSID1041429

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8QU4NWJ5JM

EPA CompTox

DTXSID1041429


InChI Key	CEHPRGMPLPBMLL-UHFFFAOYSA-N
Smiles	CNC(=O)Oc1c(O)cccc1
InChI	InChI=1S/C8H9NO3/c1-9-8(11)12-7-5-3-2-4-6(7)10/h2-5,10H,1H3,(H,9,11)

InChI Key

CEHPRGMPLPBMLL-UHFFFAOYSA-N

Smiles

CNC(=O)Oc1c(O)cccc1

InChI

InChI=1S/C8H9NO3/c1-9-8(11)12-7-5-3-2-4-6(7)10/h2-5,10H,1H3,(H,9,11)

Property Name	Value
Molecular Formula	C8H9N1O3
Molecular Weight	167.06
AlogP	1.31
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	62.05
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H9N1O3

Molecular Weight

167.06

AlogP

1.31

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

62.05

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	10309-97-4
NORMAN SUSDAT
FDA SRS	8QU4NWJ5JM
PubChem	82537
ChemSpider	74488.0

Resources

Reference

CAS NUMBER

10309-97-4

NORMAN SUSDAT

FDA SRS

8QU4NWJ5JM

PubChem

82537

ChemSpider

74488.0

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

2-HYDROXYPHENYL METHYLCARBAMATE

Structure

Physicochemical Descriptors

Cross References