EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8C5JY263Q7
EPA CompTox	DTXSID701036285

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8C5JY263Q7

EPA CompTox

DTXSID701036285


InChI Key	BOOAASJRVPZWJW-LBPRGKRZSA-N
Smiles	NNC(=O)[C@H](Cc1[nH]cnc1)NC(=O)OCc2ccccc2
InChI	InChI=1S/C14H17N5O3/c15-19-13(20)12(6-11-7-16-9-17-11)18-14(21)22-8-10-4-2-1-3-5-10/h1-5,7,9,12H,6,8,15H2,(H,16,17)(H,18,21)(H,19,20)/t12-/m0/s1

InChI Key

BOOAASJRVPZWJW-LBPRGKRZSA-N

Smiles

NNC(=O)[C@H](Cc1[nH]cnc1)NC(=O)OCc2ccccc2

InChI

InChI=1S/C14H17N5O3/c15-19-13(20)12(6-11-7-16-9-17-11)18-14(21)22-8-10-4-2-1-3-5-10/h1-5,7,9,12H,6,8,15H2,(H,16,17)(H,18,21)(H,19,20)/t12-/m0/s1

Property Name	Value
Molecular Formula	C14H17N5O3
Molecular Weight	303.13
AlogP	1.28
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	129.11
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H17N5O3

Molecular Weight

303.13

AlogP

1.28

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

129.11

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	49706-31-2
NORMAN SUSDAT
FDA SRS	8C5JY263Q7

Resources

Reference

CAS NUMBER

49706-31-2

NORMAN SUSDAT

FDA SRS

8C5JY263Q7

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

N-(BENZYLOXYCARBONYL)-L-HISTIDINOHYDRAZIDE

Structure

Physicochemical Descriptors

Cross References