EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AV4A72IATD
EPA CompTox	DTXSID4023092

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AV4A72IATD

EPA CompTox

DTXSID4023092


InChI Key	VEGXETMJINRLTH-BOZYPMBZSA-N
Smiles	C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N)N)O
InChI	InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1

InChI Key

VEGXETMJINRLTH-BOZYPMBZSA-N

Smiles

C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N)N)O

InChI

InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1

Property Name	Value
Molecular Formula	C19H39N5O7
Molecular Weight	449.28
AlogP	-3.98
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	6.0
Polar Surface Area	213.72
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C19H39N5O7

Molecular Weight

449.28

AlogP

-3.98

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

6.0

Polar Surface Area

213.72

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	26098-04-4
NORMAN SUSDAT
FDA SRS	AV4A72IATD
PubChem	72396
ChemSpider	65329.0

Resources

Reference

CAS NUMBER

26098-04-4

NORMAN SUSDAT

FDA SRS

AV4A72IATD

PubChem

72396

ChemSpider

65329.0

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

GENTAMICIN C1A

Structure

Physicochemical Descriptors

Cross References