EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V9J4CAR06A
EPA CompTox	DTXSID10225303

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V9J4CAR06A

EPA CompTox

DTXSID10225303


InChI Key	YBIDYTOJOXKBLO-USLOAXSXSA-N
Smiles	C[C@@H](O)[C@@H]1[C@H]2CC(=O)C(N2C1=O)C(=O)OCc1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C16H16N2O7/c1-8(19)13-11-6-12(20)14(17(11)15(13)21)16(22)25-7-9-2-4-10(5-3-9)18(23)24/h2-5,8,11,13-14,19H,6-7H2,1H3/t8-,11-,13-,14-/m1/s1

InChI Key

YBIDYTOJOXKBLO-USLOAXSXSA-N

Smiles

C[C@@H](O)[C@@H]1[C@H]2CC(=O)C(N2C1=O)C(=O)OCc1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C16H16N2O7/c1-8(19)13-11-6-12(20)14(17(11)15(13)21)16(22)25-7-9-2-4-10(5-3-9)18(23)24/h2-5,8,11,13-14,19H,6-7H2,1H3/t8-,11-,13-,14-/m1/s1

Property Name	Value
Molecular Formula	C16H16N2O7
Molecular Weight	348.1
AlogP	0.19
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	127.05
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C16H16N2O7

Molecular Weight

348.1

AlogP

0.19

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

127.05

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	74288-40-7
NORMAN SUSDAT
FDA SRS	V9J4CAR06A
PubChem	11198839
ChemSpider	8330263.0

Resources

Reference

CAS NUMBER

74288-40-7

NORMAN SUSDAT

FDA SRS

V9J4CAR06A

PubChem

11198839

ChemSpider

8330263.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ADC-13

Structure

Physicochemical Descriptors

Cross References