EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BCC9926NAM
EPA CompTox	DTXSID2059190

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BCC9926NAM

EPA CompTox

DTXSID2059190


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


InChI Key	DEKPYXUDJRABNK-UHFFFAOYSA-N
Smiles	COC(=O)c1cc(cc(N)c1)C(=O)OC
InChI	InChI=1S/C10H11NO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,11H2,1-2H3

InChI Key

DEKPYXUDJRABNK-UHFFFAOYSA-N

Smiles

COC(=O)c1cc(cc(N)c1)C(=O)OC

InChI

InChI=1S/C10H11NO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,11H2,1-2H3

Property Name	Value
Molecular Formula	C10H11N1O4
Molecular Weight	209.07
AlogP	0.84
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	78.62
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H11N1O4

Molecular Weight

209.07

AlogP

0.84

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

78.62

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	99-27-4
NORMAN SUSDAT
FDA SRS	BCC9926NAM
PubChem	66831
ChemSpider	60195.0

Resources

Reference

CAS NUMBER

99-27-4

NORMAN SUSDAT

FDA SRS

BCC9926NAM

PubChem

66831

ChemSpider

60195.0


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).

1,3-BENZENEDICARBOXYLIC ACID, 5-AMINO-, DIMETHYL ESTER

Structure

Physicochemical Descriptors

Cross References